2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile

C14H12BrN3O — CID 82702337

IUPAC2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile
SMILESCOc1cc(N)cc(Nc2ccc(Br)cc2C#N)c1
InChIInChI=1S/C14H12BrN3O/c1-19-13-6-11(17)5-12(7-13)18-14-3-2-10(15)4-9(14)8-16/h2-7,18H,17H2,1H3
InChIKeyYAGBOWQOHAGXQI-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.66
Rot. Bonds3

About 2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile

2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile (PubChem CID 82702337) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile.

Molecular Properties

Compound Name2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile
PubChem CID82702337
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile
SMILESCOc1cc(N)cc(Nc2ccc(Br)cc2C#N)c1
InChIInChI=1S/C14H12BrN3O/c1-19-13-6-11(17)5-12(7-13)18-14-3-2-10(15)4-9(14)8-16/h2-7,18H,17H2,1H3
InChIKeyYAGBOWQOHAGXQI-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-(3-amino-5-methoxyanilino)benzonitrile
CID 80721669
2-(3-amino-5-methylanilino)-4-bromobenzonitrile
CID 107797158
3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide
CID 82692013
5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile
CID 80739754
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114890463
3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 80723730
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
2-[(5-amino-3-pyridinyl)amino]-4-bromobenzonitrile
CID 107801738
5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407
5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414235
5-methoxy-3-N-(2-methoxyphenyl)benzene-1,3-diamine
CID 80722898

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile?
The IUPAC name of 2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile (CID 82702337) is 2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile.
What is the SMILES notation for 2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile?
The canonical SMILES for 2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile is COc1cc(N)cc(Nc2ccc(Br)cc2C#N)c1.
What is the InChIKey of 2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile?
The InChIKey is YAGBOWQOHAGXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-19-13-6-11(17)5-12(7-13)18-14-3-2-10(15)4-9(14)8-16/h2-7,18H,17H2,1H3.
What are the key properties of 2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile?
2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile 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-(3-amino-5-methoxyanilino)-5-bromobenzonitrile is sourced from PubChem (CID 82702337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).