3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile

C15H14ClN3 — CID 22487244

IUPAC3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile
SMILESN#CC(CN(N)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN3/c16-14-8-6-12(7-9-14)13(10-17)11-19(18)15-4-2-1-3-5-15/h1-9,13H,11,18H2
InChIKeyMCRLYBYAFCIIGX-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.33
Rot. Bonds4

About 3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile

3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile (PubChem CID 22487244) has the molecular formula C15H14ClN3 and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile.

Molecular Properties

Compound Name3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile
PubChem CID22487244
Molecular FormulaC15H14ClN3
Molecular Weight271.75 g/mol
Exact Mass271.09
IUPAC Name3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile
SMILESN#CC(CN(N)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN3/c16-14-8-6-12(7-9-14)13(10-17)11-19(18)15-4-2-1-3-5-15/h1-9,13H,11,18H2
InChIKeyMCRLYBYAFCIIGX-UHFFFAOYSA-N
XLogP3.33
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile?
The IUPAC name of 3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile (CID 22487244) is 3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile.
What is the SMILES notation for 3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile?
The canonical SMILES for 3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile is N#CC(CN(N)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile?
The InChIKey is MCRLYBYAFCIIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3/c16-14-8-6-12(7-9-14)13(10-17)11-19(18)15-4-2-1-3-5-15/h1-9,13H,11,18H2.
What are the key properties of 3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile?
3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile has a molecular weight of 271.75 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile is sourced from PubChem (CID 22487244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).