4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile

C15H12BrClN2 — CID 107797851

IUPAC4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
SMILESCc1ccc(CNc2cc(Br)ccc2C#N)c(Cl)c1
InChIInChI=1S/C15H12BrClN2/c1-10-2-3-12(14(17)6-10)9-19-15-7-13(16)5-4-11(15)8-18/h2-7,19H,9H2,1H3
InChIKeyPHDZKKSZPKQAGG-UHFFFAOYSA-N
MW335.63 g/mol
LogP4.89
Rot. Bonds3

About 4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile

4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile (PubChem CID 107797851) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
PubChem CID107797851
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
SMILESCc1ccc(CNc2cc(Br)ccc2C#N)c(Cl)c1
InChIInChI=1S/C15H12BrClN2/c1-10-2-3-12(14(17)6-10)9-19-15-7-13(16)5-4-11(15)8-18/h2-7,19H,9H2,1H3
InChIKeyPHDZKKSZPKQAGG-UHFFFAOYSA-N
XLogP4.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 107797250
4-chloro-3-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106862898
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile
CID 107797752
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile
CID 63326527
2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62307264
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 106862578
5-bromo-2-chloro-N-[(2,5-dimethylphenyl)methyl]aniline
CID 63477043
4-chloro-2-[(2-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 64920275

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile (CID 107797851) is 4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile is Cc1ccc(CNc2cc(Br)ccc2C#N)c(Cl)c1.
What is the InChIKey of 4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile?
The InChIKey is PHDZKKSZPKQAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c1-10-2-3-12(14(17)6-10)9-19-15-7-13(16)5-4-11(15)8-18/h2-7,19H,9H2,1H3.
What are the key properties of 4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile?
4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile has a molecular weight of 335.63 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 107797851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).