2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile

C15H13BrN2O — CID 43244253

IUPAC2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(Br)cc1CNc1ccccc1C#N
InChIInChI=1S/C15H13BrN2O/c1-19-15-7-6-13(16)8-12(15)10-18-14-5-3-2-4-11(14)9-17/h2-8,18H,10H2,1H3
InChIKeyXWHWDXLDQGERKG-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.94
Rot. Bonds4

About 2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile

2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile (PubChem CID 43244253) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
PubChem CID43244253
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(Br)cc1CNc1ccccc1C#N
InChIInChI=1S/C15H13BrN2O/c1-19-15-7-6-13(16)8-12(15)10-18-14-5-3-2-4-11(14)9-17/h2-8,18H,10H2,1H3
InChIKeyXWHWDXLDQGERKG-UHFFFAOYSA-N
XLogP3.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile
CID 43425459
N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethoxyaniline
CID 43088137
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline
CID 43724648
3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 115127457
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 63625849
4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 107797479
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 103477881
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722
N-[(5-bromo-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 43217439
4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659
N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline
CID 43324015

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile (CID 43244253) is 2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile is COc1ccc(Br)cc1CNc1ccccc1C#N.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is XWHWDXLDQGERKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-19-15-7-6-13(16)8-12(15)10-18-14-5-3-2-4-11(14)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile?
2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43244253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).