2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile

C14H12BrN3O — CID 82857794

IUPAC2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile
SMILESCOc1cc(Nc2ccc(N)c(C#N)c2)ccc1Br
InChIInChI=1S/C14H12BrN3O/c1-19-14-7-11(2-4-12(14)15)18-10-3-5-13(17)9(6-10)8-16/h2-7,18H,17H2,1H3
InChIKeyBDPDSTIYMOELCM-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.66
Rot. Bonds3

About 2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile

2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile (PubChem CID 82857794) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile
PubChem CID82857794
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile
SMILESCOc1cc(Nc2ccc(N)c(C#N)c2)ccc1Br
InChIInChI=1S/C14H12BrN3O/c1-19-14-7-11(2-4-12(14)15)18-10-3-5-13(17)9(6-10)8-16/h2-7,18H,17H2,1H3
InChIKeyBDPDSTIYMOELCM-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

4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile
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2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile
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2-amino-5-(4-amino-3-cyanoanilino)benzonitrile
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2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
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4-N-(4-bromo-3-methoxyphenyl)benzene-1,4-diamine
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4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile
CID 82858663
2-amino-5-(4-bromo-3-methoxyanilino)benzamide
CID 82859808
2-amino-5-(3-methylanilino)benzonitrile
CID 113323826
1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 82857866
2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile
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2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile?
The IUPAC name of 2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile (CID 82857794) is 2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile.
What is the SMILES notation for 2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile?
The canonical SMILES for 2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile is COc1cc(Nc2ccc(N)c(C#N)c2)ccc1Br.
What is the InChIKey of 2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile?
The InChIKey is BDPDSTIYMOELCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-19-14-7-11(2-4-12(14)15)18-10-3-5-13(17)9(6-10)8-16/h2-7,18H,17H2,1H3.
What are the key properties of 2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile?
2-amino-5-(4-bromo-3-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-5-(4-bromo-3-methoxyanilino)benzonitrile is sourced from PubChem (CID 82857794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).