3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile

C15H12BrClN2O — CID 65021412

IUPAC3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(CNc2ccc(C#N)cc2Br)cc1Cl
InChIInChI=1S/C15H12BrClN2O/c1-20-15-5-3-11(7-13(15)17)9-19-14-4-2-10(8-18)6-12(14)16/h2-7,19H,9H2,1H3
InChIKeySIHATZRVVDNSSF-UHFFFAOYSA-N
MW351.63 g/mol
LogP4.59
Rot. Bonds4

About 3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile

3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile (PubChem CID 65021412) has the molecular formula C15H12BrClN2O and a molecular weight of 351.63 g/mol. Its IUPAC name is 3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
PubChem CID65021412
Molecular FormulaC15H12BrClN2O
Molecular Weight351.63 g/mol
Exact Mass349.98
IUPAC Name3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(CNc2ccc(C#N)cc2Br)cc1Cl
InChIInChI=1S/C15H12BrClN2O/c1-20-15-5-3-11(7-13(15)17)9-19-14-4-2-10(8-18)6-12(14)16/h2-7,19H,9H2,1H3
InChIKeySIHATZRVVDNSSF-UHFFFAOYSA-N
XLogP4.59
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 43722690
4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848048
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile
CID 82800949
2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline
CID 82762114
3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
CID 43722823
5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 102852974
4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile (CID 65021412) is 3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile is COc1ccc(CNc2ccc(C#N)cc2Br)cc1Cl.
What is the InChIKey of 3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is SIHATZRVVDNSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O/c1-20-15-5-3-11(7-13(15)17)9-19-14-4-2-10(8-18)6-12(14)16/h2-7,19H,9H2,1H3.
What are the key properties of 3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile?
3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 351.63 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 65021412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).