3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile

C15H14BrN3O — CID 115127457

IUPAC3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(Br)cc1CNc1ccc(C#N)cc1N
InChIInChI=1S/C15H14BrN3O/c1-20-15-5-3-12(16)7-11(15)9-19-14-4-2-10(8-17)6-13(14)18/h2-7,19H,9,18H2,1H3
InChIKeyQZSVNTJAKLELNE-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.52
Rot. Bonds4

About 3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile

3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile (PubChem CID 115127457) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
PubChem CID115127457
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(Br)cc1CNc1ccc(C#N)cc1N
InChIInChI=1S/C15H14BrN3O/c1-20-15-5-3-12(16)7-11(15)9-19-14-4-2-10(8-17)6-13(14)18/h2-7,19H,9,18H2,1H3
InChIKeyQZSVNTJAKLELNE-UHFFFAOYSA-N
XLogP3.52
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile
CID 82800949
4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480110
2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43244253
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722
3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile
CID 82713778
3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine
CID 11551527
4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 115125451
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline
CID 107787860
4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
CID 104843641
4-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301
N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline
CID 43324015
4-bromo-2-N-[(2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 65343041

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile (CID 115127457) is 3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile is COc1ccc(Br)cc1CNc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is QZSVNTJAKLELNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-20-15-5-3-12(16)7-11(15)9-19-14-4-2-10(8-17)6-13(14)18/h2-7,19H,9,18H2,1H3.
What are the key properties of 3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile?
3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 332.20 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 115127457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).