N-(3-methylbutyl)pyrrole

  • GreenMolBD CID : 45
  • Molecular Formula : C9H15N
  • Molecular Weight : 137.226
  • Exact Molecular Mass : 137.12
  • IUPAC Name : 1-(3-methylbutyl)pyrrole
  • InChI : InChI=1S/C9H15N/c1-9(2)5-8-10-6-3-4-7-10/h3-4,6-7,9H,5,8H2,1-2H3
  • InChI Key : QNFYLUDPMZVIOW-UHFFFAOYSA-N
  • Canonical SMILES : CC(C)CCN1C=CC=C1
  • Isomeric SMILES : CC(C)CCn1cccc1
  • 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; Organonitrogen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Substituted pyrrole; Heteroaromatic compound; Azacycle; Organic nitrogen 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
2.8006 4.93 0 1 10 3 5 5 4.4092 225.962 181.371 0.607297

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-19.968721 2.65 -3.871 -8.79277 1.05001 4.921

4. Compound Reactivity

DLP nRFG nLMR
7 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 1.2666 43453.2 0.0294323 Mild Strong Mild Non-Degradable 0.00971041 53.9693

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-Isopentyl-1H-pyrrole
N-(3-methylbutyl)pyrrole
1-(3-methylbutyl)pyrrole
1-(3-methyl-butyl)-pyrrole
SCHEMBL278637
1-(3-methylbutyl)-1H-pyrrole
QNFYLUDPMZVIOW-UHFFFAOYSA-N
AKOS008965272
13679-79-3

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
N-(3-methylbutyl)pyrrole
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
336458556Chem-Space.com DatabaseSource URLSource DetailCSC000179401Source Record URL
145276535AKos Consulting & SolutionsSource URLSource DetailAKOS008965272Source Record URL
348724771Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0242922Source Record URL