4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile

C15H13BrN2O — CID 104843641

IUPAC4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1cccc(Br)c1
InChIInChI=1S/C15H13BrN2O/c1-19-15-8-11(9-17)5-6-14(15)18-10-12-3-2-4-13(16)7-12/h2-8,18H,10H2,1H3
InChIKeyRDBOKASRUJKZOZ-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.94
Rot. Bonds4

About 4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile

4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile (PubChem CID 104843641) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
PubChem CID104843641
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1cccc(Br)c1
InChIInChI=1S/C15H13BrN2O/c1-19-15-8-11(9-17)5-6-14(15)18-10-12-3-2-4-13(16)7-12/h2-8,18H,10H2,1H3
InChIKeyRDBOKASRUJKZOZ-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

Analyze 4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile 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

4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
3-methoxy-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 104843645
4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848048
4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107686003
4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline
CID 166090636
4-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301
N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline
CID 43230231
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848307
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile?
The IUPAC name of 4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile (CID 104843641) is 4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1NCc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile?
The InChIKey is RDBOKASRUJKZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-19-15-8-11(9-17)5-6-14(15)18-10-12-3-2-4-13(16)7-12/h2-8,18H,10H2,1H3.
What are the key properties of 4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile?
4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile 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 4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 104843641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).