4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile

C10H15N3 — CID 115231821

IUPAC4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile
SMILESCN(CCCC#N)Cc1ccc[nH]1
InChIInChI=1S/C10H15N3/c1-13(8-3-2-6-11)9-10-5-4-7-12-10/h4-5,7,12H,2-3,8-9H2,1H3
InChIKeyQQIBWBIHNPMVCZ-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.75
Rot. Bonds5

About 4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile

4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile (PubChem CID 115231821) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile
PubChem CID115231821
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile
SMILESCN(CCCC#N)Cc1ccc[nH]1
InChIInChI=1S/C10H15N3/c1-13(8-3-2-6-11)9-10-5-4-7-12-10/h4-5,7,12H,2-3,8-9H2,1H3
InChIKeyQQIBWBIHNPMVCZ-UHFFFAOYSA-N
XLogP1.75
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile
CID 115130274
4-[furan-2-ylmethyl(methyl)amino]butanenitrile
CID 43396926
7-[benzyl(methyl)amino]heptanenitrile
CID 10680989
methyl-[2-(1H-pyrrol-2-yl)ethyl]cyanamide
CID 117043502
ethyl 2-[methyl(1H-pyrrol-2-ylmethyl)amino]acetate
CID 115257431
4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile
CID 60690539
5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile
CID 60692186
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile
CID 115231827
4-(dimethylamino)-4-(1H-pyrrol-2-yl)butanenitrile
CID 116910082
4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile
CID 115232074
4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile
CID 115231860
N-butyl-N-(1H-pyrrol-2-ylmethyl)acetamide
CID 11492092

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile?
The IUPAC name of 4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile (CID 115231821) is 4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile.
What is the SMILES notation for 4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile?
The canonical SMILES for 4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile is CN(CCCC#N)Cc1ccc[nH]1.
What is the InChIKey of 4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile?
The InChIKey is QQIBWBIHNPMVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-13(8-3-2-6-11)9-10-5-4-7-12-10/h4-5,7,12H,2-3,8-9H2,1H3.
What are the key properties of 4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile?
4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile has a molecular weight of 177.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(1H-pyrrol-2-ylmethyl)amino]butanenitrile is sourced from PubChem (CID 115231821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).