2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile

C17H17N3 — CID 60876666

IUPAC2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile
SMILESN#Cc1ccccc1N(Cc1ccc(N)cc1)C1CC1
InChIInChI=1S/C17H17N3/c18-11-14-3-1-2-4-17(14)20(16-9-10-16)12-13-5-7-15(19)8-6-13/h1-8,16H,9-10,12,19H2
InChIKeyGTCAYBSATMTFLY-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.31
Rot. Bonds4

About 2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile

2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile (PubChem CID 60876666) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile
PubChem CID60876666
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile
SMILESN#Cc1ccccc1N(Cc1ccc(N)cc1)C1CC1
InChIInChI=1S/C17H17N3/c18-11-14-3-1-2-4-17(14)20(16-9-10-16)12-13-5-7-15(19)8-6-13/h1-8,16H,9-10,12,19H2
InChIKeyGTCAYBSATMTFLY-UHFFFAOYSA-N
XLogP3.31
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(4-aminophenyl)methyl-cyclopropylamino]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-[(4-aminophenyl)methyl-cyclopropylamino]pyridine-3-carbonitrile
CID 60876489
2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 61435368
3-[(4-aminophenyl)methyl-cyclopropylamino]pyridazine-4-carbonitrile
CID 80516550
2-[cyclopropyl(ethyl)amino]benzonitrile
CID 43264326
4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile
CID 82789919
1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine
CID 66094976
5-amino-2-[cyclopropyl(propyl)amino]benzonitrile
CID 61295595
N-[(4-aminophenyl)methyl]-3-chloro-N-cyclopropylpyridin-4-amine
CID 79840541
2-(dibenzylamino)benzonitrile
CID 83779732
2-amino-3-[cyclopentyl(2-hydroxyethyl)amino]benzonitrile
CID 104716539
2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile
CID 102623913
2-[[4-(ethylamino)cyclohexyl]-methylamino]benzonitrile
CID 114763507

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile?
The IUPAC name of 2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile (CID 60876666) is 2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile.
What is the SMILES notation for 2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile?
The canonical SMILES for 2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile is N#Cc1ccccc1N(Cc1ccc(N)cc1)C1CC1.
What is the InChIKey of 2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile?
The InChIKey is GTCAYBSATMTFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c18-11-14-3-1-2-4-17(14)20(16-9-10-16)12-13-5-7-15(19)8-6-13/h1-8,16H,9-10,12,19H2.
What are the key properties of 2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile?
2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile has a molecular weight of 263.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile is sourced from PubChem (CID 60876666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).