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

C15H14BrN3O — CID 82800949

IUPAC4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile
SMILESCOc1ccc(N)cc1CNc1ccc(C#N)cc1Br
InChIInChI=1S/C15H14BrN3O/c1-20-15-5-3-12(18)7-11(15)9-19-14-4-2-10(8-17)6-13(14)16/h2-7,19H,9,18H2,1H3
InChIKeyKWYJCFPOFMSGCM-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.52
Rot. Bonds4

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

4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile (PubChem CID 82800949) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile
PubChem CID82800949
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile
SMILESCOc1ccc(N)cc1CNc1ccc(C#N)cc1Br
InChIInChI=1S/C15H14BrN3O/c1-20-15-5-3-12(18)7-11(15)9-19-14-4-2-10(8-17)6-13(14)16/h2-7,19H,9,18H2,1H3
InChIKeyKWYJCFPOFMSGCM-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

3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 115127457
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile
CID 82713778
3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
CID 65021412
3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 43722690
3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43786547
4-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301
3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile
CID 107619778
4-methoxy-3-(methylaminomethyl)aniline
CID 21415904
3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 63443913
4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480110
3-bromo-4-(3,4-dimethoxyanilino)benzonitrile
CID 82796843

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile?
The IUPAC name of 4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile (CID 82800949) is 4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile.
What is the SMILES notation for 4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile?
The canonical SMILES for 4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile is COc1ccc(N)cc1CNc1ccc(C#N)cc1Br.
What is the InChIKey of 4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile?
The InChIKey is KWYJCFPOFMSGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-20-15-5-3-12(18)7-11(15)9-19-14-4-2-10(8-17)6-13(14)16/h2-7,19H,9,18H2,1H3.
What are the key properties of 4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile?
4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile 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 4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile is sourced from PubChem (CID 82800949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).