4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile

C12H16BrN3 — CID 107280757

IUPAC4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile
SMILESCC(C)C(CN)Nc1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H16BrN3/c1-8(2)12(7-15)16-10-4-3-9(6-14)11(13)5-10/h3-5,8,12,16H,7,15H2,1-2H3
InChIKeyVVJKGDKJNMVVAZ-UHFFFAOYSA-N
MW282.19 g/mol
LogP2.72
Rot. Bonds4

About 4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile

4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile (PubChem CID 107280757) has the molecular formula C12H16BrN3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile.

Molecular Properties

Compound Name4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile
PubChem CID107280757
Molecular FormulaC12H16BrN3
Molecular Weight282.19 g/mol
Exact Mass281.05
IUPAC Name4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile
SMILESCC(C)C(CN)Nc1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H16BrN3/c1-8(2)12(7-15)16-10-4-3-9(6-14)11(13)5-10/h3-5,8,12,16H,7,15H2,1-2H3
InChIKeyVVJKGDKJNMVVAZ-UHFFFAOYSA-N
XLogP2.72
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine
CID 104776446
2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 107276450
2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile
CID 114176994
2-N-(3-bromophenyl)-3-methylbutane-1,2-diamine
CID 65377898
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile
CID 81279647
2-bromo-4-(1-cyclohexylethylamino)benzonitrile
CID 107276282
2-N-(3,4-difluorophenyl)-3-methylbutane-1,2-diamine
CID 115137890
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756
2-bromo-4-(dicyclopropylmethylamino)benzonitrile
CID 107276087
2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 107276079
2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
CID 107276062
4-(4-aminobutylamino)-2-bromobenzonitrile
CID 107278491

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile?
The IUPAC name of 4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile (CID 107280757) is 4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile.
What is the SMILES notation for 4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile?
The canonical SMILES for 4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile is CC(C)C(CN)Nc1ccc(C#N)c(Br)c1.
What is the InChIKey of 4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile?
The InChIKey is VVJKGDKJNMVVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3/c1-8(2)12(7-15)16-10-4-3-9(6-14)11(13)5-10/h3-5,8,12,16H,7,15H2,1-2H3.
What are the key properties of 4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile?
4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile has a molecular weight of 282.19 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile is sourced from PubChem (CID 107280757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).