3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile

C15H12BrClN2 — CID 62778870

IUPAC3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile
SMILESN#CCC(Nc1ccc(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C15H12BrClN2/c16-12-6-7-15(13(17)10-12)19-14(8-9-18)11-4-2-1-3-5-11/h1-7,10,14,19H,8H2
InChIKeyYBORLRKIZGJJCF-UHFFFAOYSA-N
MW335.63 g/mol
LogP5.17
Rot. Bonds4

About 3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile

3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile (PubChem CID 62778870) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile
PubChem CID62778870
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile
SMILESN#CCC(Nc1ccc(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C15H12BrClN2/c16-12-6-7-15(13(17)10-12)19-14(8-9-18)11-4-2-1-3-5-11/h1-7,10,14,19H,8H2
InChIKeyYBORLRKIZGJJCF-UHFFFAOYSA-N
XLogP5.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.63
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile 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

5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile
CID 82707931
3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile
CID 107611520
3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile
CID 79769594
3-(2-methylsulfanylanilino)-3-phenylpropanenitrile
CID 107644742
4-bromo-2-chloro-N-[cyclopropyl(phenyl)methyl]aniline
CID 55197692
4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile
CID 107807286
5-bromo-2-(1-phenylbutylamino)benzonitrile
CID 82708742
4-bromo-2-chloro-N-(1-phenylpropan-2-yl)aniline
CID 55200364
3-(2-methoxyanilino)-3-phenylpropanenitrile
CID 62778351
3-(3,5-difluoroanilino)-3-phenylpropanenitrile
CID 62778864
1-(4-bromo-2-chlorophenyl)-3-(1-phenylpropyl)thiourea
CID 19675328
3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile
CID 62780374

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile?
The IUPAC name of 3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile (CID 62778870) is 3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile?
The canonical SMILES for 3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile is N#CCC(Nc1ccc(Br)cc1Cl)c1ccccc1.
What is the InChIKey of 3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile?
The InChIKey is YBORLRKIZGJJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c16-12-6-7-15(13(17)10-12)19-14(8-9-18)11-4-2-1-3-5-11/h1-7,10,14,19H,8H2.
What are the key properties of 3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile?
3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile has a molecular weight of 335.63 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile is sourced from PubChem (CID 62778870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).