4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile

C15H12BrClN2 — CID 107583304

IUPAC4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile
SMILESCc1cc(Br)cc(NCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C15H12BrClN2/c1-10-4-13(16)7-14(5-10)19-9-12-3-2-11(8-18)6-15(12)17/h2-7,19H,9H2,1H3
InChIKeyIGXQUFKDNRSFOJ-UHFFFAOYSA-N
MW335.63 g/mol
LogP4.89
Rot. Bonds3

About 4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile

4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile (PubChem CID 107583304) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile
PubChem CID107583304
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile
SMILESCc1cc(Br)cc(NCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C15H12BrClN2/c1-10-4-13(16)7-14(5-10)19-9-12-3-2-11(8-18)6-15(12)17/h2-7,19H,9H2,1H3
InChIKeyIGXQUFKDNRSFOJ-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-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile
CID 107573647
4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile
CID 102664943
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
4-chloro-3-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106862898
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 102664295
4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile
CID 114480505
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
3-chloro-4-[(2-fluoro-5-methylanilino)methyl]benzonitrile
CID 102663988
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile
CID 107573699
N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline
CID 113470978
4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile
CID 103479071

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile (CID 107583304) is 4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile is Cc1cc(Br)cc(NCc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile?
The InChIKey is IGXQUFKDNRSFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c1-10-4-13(16)7-14(5-10)19-9-12-3-2-11(8-18)6-15(12)17/h2-7,19H,9H2,1H3.
What are the key properties of 4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile?
4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile 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-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 107583304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).