2-Methylbutanenitrile

  • GreenMolBD CID : 13
  • Molecular Formula : C5H9N
  • Molecular Weight : 83.134
  • Exact Molecular Mass : 83.0735
  • IUPAC Name : 2-methylbutanenitrile
  • InChI : InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3
  • InChI Key : RCEJCSULJQNRQQ-UHFFFAOYSA-N
  • Canonical SMILES : CCC(C)C#N
  • Isomeric SMILES : CCC(C)C#N
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.

1.2. Taxonomy Tree

1.3. Alternative Parent

Organopnictogen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Nitrile; Carbonitrile; Organopnictogen compound; Hydrocarbon derivative; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.55608 23.79 0 1 6 2 0 0 2.5068 137.043 122.627 0.606628

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-251.445038 0.22 -2.82 -9.2929 3.65277 6.473

4. Compound Reactivity

DLP nRFG nLMR
10 0 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Toxic 0.563162 44246.4 0.0789862 Mild Weak Moderate Degradable 0.0362831 30.2507

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
2-Methylbutanenitrile
2-Methylbutyronitrile
2-Cyanobutane
18936-17-9
alpha-Methylbutyronitrile
Butanenitrile, 2-methyl-
2-Methylbutanone cyanohydrin
sec-Butyl Cyanide
s-butyl cyanide
Butyronitrile, 2-methyl-
EINECS 242-687-1
NSC 165615
RCEJCSULJQNRQQ-UHFFFAOYSA-N
2-methylbutylnitrile
ACMC-20apgp
Butanenitrile,2-methyl-
ACMC-1CFV5
.alpha.-Methylbutyronitrile
EC 242-687-1
AC1L1H8S
AC1Q2S07
CHEBI:61669
CTK4E0118
MolPort-039-193-726
Butanenitrile, 2-methyl- (9CI)
9871AA
ANW-23442
MFCD00001877
NSC165615
AKOS009157026
NE10127
NSC-165615
AK109193
KB130025
LS-48262
OR020324
OR129525
KB-231693
TC-112187
M0706
ST24028101
EN300-69936
C21525
J-012219
2-Methylbutyronitrile, Lonza quality, >=80.0% (GC)
I14-102887

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Methylbutanenitrile
Abelmoschus esculentus (L.) Moench Pod 3

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
347631404LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN01743023Source Record URL
318613609Chem-Space.com DatabaseSource URLSource DetailCSC000752268Source Record URL
3627491821717 CheMall CorporationSource URLSource DetailBG04434708Source Record URL
3602984511717 CheMall CorporationSource URLSource DetailBG07139739Source Record URL
292896452Aurora Fine Chemicals LLCSource URLSource DetailA00.536.674Source Record URL
290065662Aurora Fine Chemicals LLCSource URLSource DetailK05.594.850Source Record URL
131389087EnamineSource URLSource DetailEN300-69936Source Record URL
162234662Chembase.cnSource URLSource Detail140418Source Record URL
316408190abcr GmbHSource URLSource DetailAB138487Source Record URL
332867087BiosynthSource URLSource DetailJ-012219Source Record URL
162279475AchemicaSource URLSource DetailACMC-1CFV5Source Record URL
162308320AchemicaSource URLSource DetailACMC-20apgpSource Record URL
255432185OXCHEM CORPORATIONSource URLSource DetailAX8159352Source Record URL
249847952SyntreeSource URLSource DetailST24028101Source Record URL
355096840MuseChemSource URLSource DetailM078648Source Record URL
160790943AnwardSource URLSource DetailANW-23442Source Record URL
172881151Nanjing KaimuboSource URLSource DetailKB-231693Source Record URL
252036851Bide Pharmatech Ltd.Source URLSource DetailBD159352Source Record URL
87572714TCI (Tokyo Chemical Industry)Source URLSource DetailM0706Source Record URL
57310792NovoSeekSource URLSource Detail29339Source Record URL
348864563Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0382714Source Record URL
204407842TractusSource URLSource DetailTC-112187Source Record URL
145468289AKos Consulting & SolutionsSource URLSource DetailAKOS009157026Source Record URL
144102400ISpharmSource URLSource DetailI14-102887Source Record URL
329761209Sigma-AldrichSource URLSource Detail688991_ALDRICHSource Record URL
225181574Aurum Pharmatech LLCSource URLSource DetailNE10127Source Record URL
104305209ABI ChemSource URLSource DetailAC1L1H8SSource Record URL
117422091ABI ChemSource URLSource DetailAC1Q2S07Source Record URL
275892789BePharm Ltd.Source URLSource DetailB159352Source Record URL
277308859AK Scientific, Inc. (AKSCI)Source URLSource Detail9871AASource Record URL
162808435ChemTikSource URLSource DetailCTK4E0118Source Record URL