2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile

C16H13BrN2 — CID 107276202

IUPAC2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CC2c2ccccc2)cc1Br
InChIInChI=1S/C16H13BrN2/c17-15-8-13(7-6-12(15)10-18)19-16-9-14(16)11-4-2-1-3-5-11/h1-8,14,16,19H,9H2
InChIKeyITWZJGOQILWBCJ-UHFFFAOYSA-N
MW313.20 g/mol
LogP4.29
Rot. Bonds3

About 2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile

2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile (PubChem CID 107276202) has the molecular formula C16H13BrN2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile
PubChem CID107276202
Molecular FormulaC16H13BrN2
Molecular Weight313.20 g/mol
Exact Mass312.03
IUPAC Name2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CC2c2ccccc2)cc1Br
InChIInChI=1S/C16H13BrN2/c17-15-8-13(7-6-12(15)10-18)19-16-9-14(16)11-4-2-1-3-5-11/h1-8,14,16,19H,9H2
InChIKeyITWZJGOQILWBCJ-UHFFFAOYSA-N
XLogP4.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-4-[(2-phenylcyclopropyl)amino]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-bromo-4-[(2-methylcyclopropyl)amino]benzonitrile
CID 107276281
3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile
CID 82796868
4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile
CID 81299788
2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile
CID 107276709
2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
CID 107276271
2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 107276790
2-bromo-4-(2-bromoanilino)benzonitrile
CID 107275827
2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
CID 107276645
3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile
CID 63093101
2-methyl-4-[(2-phenylcyclopropyl)amino]benzoic acid
CID 81281627
2-fluoro-4-[(2-phenylcyclopropyl)amino]benzoic acid
CID 115485226
2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid
CID 107275599

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile?
The IUPAC name of 2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile (CID 107276202) is 2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile is N#Cc1ccc(NC2CC2c2ccccc2)cc1Br.
What is the InChIKey of 2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile?
The InChIKey is ITWZJGOQILWBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2/c17-15-8-13(7-6-12(15)10-18)19-16-9-14(16)11-4-2-1-3-5-11/h1-8,14,16,19H,9H2.
What are the key properties of 2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile?
2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile has a molecular weight of 313.20 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile is sourced from PubChem (CID 107276202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).