2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile

C15H14BrN3 — CID 115499574

IUPAC2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile
SMILESCc1cc(Br)cc(C)c1Nc1ccc(N)c(C#N)c1
InChIInChI=1S/C15H14BrN3/c1-9-5-12(16)6-10(2)15(9)19-13-3-4-14(18)11(7-13)8-17/h3-7,19H,18H2,1-2H3
InChIKeyASZYAVNWDCKKEE-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.26
Rot. Bonds2

About 2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile

2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile (PubChem CID 115499574) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile
PubChem CID115499574
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile
SMILESCc1cc(Br)cc(C)c1Nc1ccc(N)c(C#N)c1
InChIInChI=1S/C15H14BrN3/c1-9-5-12(16)6-10(2)15(9)19-13-3-4-14(18)11(7-13)8-17/h3-7,19H,18H2,1-2H3
InChIKeyASZYAVNWDCKKEE-UHFFFAOYSA-N
XLogP4.26
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-amino-3-cyanoanilino)benzonitrile
CID 162352092
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
2-amino-5-(3-methylanilino)benzonitrile
CID 113323826
2-amino-5-(2-methylanilino)benzonitrile
CID 113323831
4-N-(4-bromo-2,6-dimethylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 65468688
2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
CID 115499569
2-amino-5-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107643342
2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile
CID 104716856
2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile
CID 82857794
5-(4-bromo-2,6-dimethylanilino)pyridine-2-carbonitrile
CID 115487739
2-(4-amino-3-methylanilino)-3-methoxybenzonitrile
CID 107466454
2-amino-5-(2-bromo-4-chloroanilino)benzonitrile
CID 115499677

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile?
The IUPAC name of 2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile (CID 115499574) is 2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile.
What is the SMILES notation for 2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile?
The canonical SMILES for 2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile is Cc1cc(Br)cc(C)c1Nc1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile?
The InChIKey is ASZYAVNWDCKKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-9-5-12(16)6-10(2)15(9)19-13-3-4-14(18)11(7-13)8-17/h3-7,19H,18H2,1-2H3.
What are the key properties of 2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile?
2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile has a molecular weight of 316.20 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile is sourced from PubChem (CID 115499574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).