2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile

C13H18N4 — CID 104716677

IUPAC2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile
SMILESN#Cc1cccc(NCCN2CCCC2)c1N
InChIInChI=1S/C13H18N4/c14-10-11-4-3-5-12(13(11)15)16-6-9-17-7-1-2-8-17/h3-5,16H,1-2,6-9,15H2
InChIKeyYGOKAAHKKRFQAK-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.65
Rot. Bonds4

About 2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile

2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile (PubChem CID 104716677) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile
PubChem CID104716677
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile
SMILESN#Cc1cccc(NCCN2CCCC2)c1N
InChIInChI=1S/C13H18N4/c14-10-11-4-3-5-12(13(11)15)16-6-9-17-7-1-2-8-17/h3-5,16H,1-2,6-9,15H2
InChIKeyYGOKAAHKKRFQAK-UHFFFAOYSA-N
XLogP1.65
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile 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-amino-3-(3-morpholin-4-ylpropylamino)benzonitrile
CID 104716278
3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
CID 104834468
2-(3-pyrrolidin-1-ylpropylamino)benzonitrile
CID 23324083
3-amino-2-(2-pyrrolidin-1-ylethylamino)pyridine-4-carbonitrile
CID 82817159
2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile
CID 113444705
2-amino-3-(2-cyclopentylethylamino)benzonitrile
CID 104716387
2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 104716575
2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile
CID 52855451
2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile
CID 107111117
2-amino-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 115545405
2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile
CID 104716480
3-(2-amino-3-cyanoanilino)propanamide
CID 104716331

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile?
The IUPAC name of 2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile (CID 104716677) is 2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile.
What is the SMILES notation for 2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile?
The canonical SMILES for 2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile is N#Cc1cccc(NCCN2CCCC2)c1N.
What is the InChIKey of 2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile?
The InChIKey is YGOKAAHKKRFQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c14-10-11-4-3-5-12(13(11)15)16-6-9-17-7-1-2-8-17/h3-5,16H,1-2,6-9,15H2.
What are the key properties of 2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile?
2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile is sourced from PubChem (CID 104716677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).