2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile

C14H12BrN3O — CID 104716862

IUPAC2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile
SMILESCOc1ccc(Nc2cccc(C#N)c2N)cc1Br
InChIInChI=1S/C14H12BrN3O/c1-19-13-6-5-10(7-11(13)15)18-12-4-2-3-9(8-16)14(12)17/h2-7,18H,17H2,1H3
InChIKeyBYFDNOAFMOEQBJ-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.66
Rot. Bonds3

About 2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile

2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile (PubChem CID 104716862) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile
PubChem CID104716862
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile
SMILESCOc1ccc(Nc2cccc(C#N)c2N)cc1Br
InChIInChI=1S/C14H12BrN3O/c1-19-13-6-5-10(7-11(13)15)18-12-4-2-3-9(8-16)14(12)17/h2-7,18H,17H2,1H3
InChIKeyBYFDNOAFMOEQBJ-UHFFFAOYSA-N
XLogP3.66
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.66
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

2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide
CID 115992812
2-amino-3-(4-methoxyanilino)benzonitrile
CID 104716194
2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile
CID 104716981
1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 82858496
2-(4-amino-3-methylanilino)-3-methoxybenzonitrile
CID 107466454
2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile
CID 133498340
2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile
CID 104716856
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile
CID 104716240
2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile
CID 107466457
2-(3-bromo-4-methylanilino)benzonitrile
CID 63512186
3-bromo-4-(3,4-dimethoxyanilino)benzonitrile
CID 82796843
2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile
CID 82857794

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile?
The IUPAC name of 2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile (CID 104716862) is 2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile.
What is the SMILES notation for 2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile?
The canonical SMILES for 2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile is COc1ccc(Nc2cccc(C#N)c2N)cc1Br.
What is the InChIKey of 2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile?
The InChIKey is BYFDNOAFMOEQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-19-13-6-5-10(7-11(13)15)18-12-4-2-3-9(8-16)14(12)17/h2-7,18H,17H2,1H3.
What are the key properties of 2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile?
2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile has a molecular weight of 318.17 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile is sourced from PubChem (CID 104716862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).