3-amino-4-(2-phenylethylamino)benzonitrile

C15H15N3 — CID 43518024

IUPAC3-amino-4-(2-phenylethylamino)benzonitrile
SMILESN#Cc1ccc(NCCc2ccccc2)c(N)c1
InChIInChI=1S/C15H15N3/c16-11-13-6-7-15(14(17)10-13)18-9-8-12-4-2-1-3-5-12/h1-7,10,18H,8-9,17H2
InChIKeyWRSVDZFXERWVQH-UHFFFAOYSA-N
MW237.31 g/mol
LogP2.80
Rot. Bonds4

About 3-amino-4-(2-phenylethylamino)benzonitrile

3-amino-4-(2-phenylethylamino)benzonitrile (PubChem CID 43518024) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is 3-amino-4-(2-phenylethylamino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(2-phenylethylamino)benzonitrile
PubChem CID43518024
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name3-amino-4-(2-phenylethylamino)benzonitrile
SMILESN#Cc1ccc(NCCc2ccccc2)c(N)c1
InChIInChI=1S/C15H15N3/c16-11-13-6-7-15(14(17)10-13)18-9-8-12-4-2-1-3-5-12/h1-7,10,18H,8-9,17H2
InChIKeyWRSVDZFXERWVQH-UHFFFAOYSA-N
XLogP2.80
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-4-(2-phenylethylamino)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

3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile
CID 62605345
4-methyl-3-(2-phenylethylamino)benzonitrile
CID 62103349
4-bromo-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 28903831
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
4-amino-3-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 104711613
3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile
CID 115127525
3-amino-4-(3-methoxypropylamino)benzonitrile
CID 43518151
3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114185745
5-(2-amino-4-cyanoanilino)pentanamide
CID 106234043
1-[3-amino-4-(2-phenylethylamino)phenyl]ethanone
CID 96664330
4-methyl-3-(4-phenylbutylamino)benzonitrile
CID 114333314
3-amino-4-(2,2-difluoroethylamino)benzonitrile
CID 115405395

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-phenylethylamino)benzonitrile?
The IUPAC name of 3-amino-4-(2-phenylethylamino)benzonitrile (CID 43518024) is 3-amino-4-(2-phenylethylamino)benzonitrile.
What is the SMILES notation for 3-amino-4-(2-phenylethylamino)benzonitrile?
The canonical SMILES for 3-amino-4-(2-phenylethylamino)benzonitrile is N#Cc1ccc(NCCc2ccccc2)c(N)c1.
What is the InChIKey of 3-amino-4-(2-phenylethylamino)benzonitrile?
The InChIKey is WRSVDZFXERWVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3/c16-11-13-6-7-15(14(17)10-13)18-9-8-12-4-2-1-3-5-12/h1-7,10,18H,8-9,17H2.
What are the key properties of 3-amino-4-(2-phenylethylamino)benzonitrile?
3-amino-4-(2-phenylethylamino)benzonitrile has a molecular weight of 237.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-phenylethylamino)benzonitrile is sourced from PubChem (CID 43518024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).