N-Butylpyrrole

  • GreenMolBD CID : 35
  • Molecular Formula : C8H13N
  • Molecular Weight : 123.199
  • Exact Molecular Mass : 123.105
  • IUPAC Name : 1-butylpyrrole
  • InChI : InChI=1S/C8H13N/c1-2-3-6-9-7-4-5-8-9/h4-5,7-8H,2-3,6H2,1H3
  • InChI Key : IIYSNNBEZBAQCQ-UHFFFAOYSA-N
  • Canonical SMILES : CCCCN1C=CC=C1
  • Isomeric SMILES : CCCCn1cccc1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.

1.2. Taxonomy Tree

1.3. Alternative Parent

Heteroaromatic compounds; Azacyclic compounds; Organopnictogen compounds; Organonitrogen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Substituted pyrrole; Heteroaromatic compound; Azacycle; Organic nitrogen compound; Organopnictogen compound; Hydrocarbon derivative; Organonitrogen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.5546 4.93 0 1 9 3 5 5 3.9545 201.533 162.794 0.61131

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-9.681236 2.76 -3.835 -8.77432 1.10438 4.939

4. Compound Reactivity

DLP nRFG nLMR
8 0 0

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)
Non-Carcinogen Non-Mutagen Non-Toxic 1.71661 74726.7 0.0458987 Mild Strong Mild Degradable 0.0276933 17.4049

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
1-Butylpyrrole
N-Butylpyrrole
1-Butyl-1H-pyrrole
1H-Pyrrole, 1-butyl-
589-33-3
Pyrrole, 1-butyl-
1-n-Butylpyrrole
UNII-G396OC7TFD
NSC8456
EINECS 209-642-8
Pyrrole, 1-n-butyl-
1-Butyl-1H-pyrrole #
AC1L29XJ
AC1Q1I2W
G396OC7TFD
SCHEMBL562486
CTK1H1230
DTXSID00207633
IIYSNNBEZBAQCQ-UHFFFAOYSA-N
NSC-8456
ZINC1586748
AKOS008965177
TRA0054141
HE028780
HE162934
SC-52526
TX-015920

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
N-Butylpyrrole
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
252270537TractusSource URLSource DetailTRA0054141Source Record URL
204423191TractusSource URLSource DetailTX-015920Source Record URL
104342388ABI ChemSource URLSource DetailAC1L29XJSource Record URL
117358103ABI ChemSource URLSource DetailAC1Q1I2WSource Record URL
251878698labseekerSource URLSource DetailSC-52526Source Record URL
342434619Wubei-BiochemSource URLSource DetailWB431948STSource Record URL
145276440AKos Consulting & SolutionsSource URLSource DetailAKOS008965177Source Record URL
3603197391717 CheMall CorporationSource URLSource DetailBG07161027Source Record URL
342685412Chem-Space.com DatabaseSource URLSource DetailCSC000179389Source Record URL
162548436ChemTikSource URLSource DetailCTK1H1230Source Record URL
349831815Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM1349960Source Record URL
256215486ZINCSource URLSource DetailZINC1586748Source Record URL
103840699AAA ChemistrySource URLSource DetailAR-1K6500Source Record URL