2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile

C14H19BrN2O — CID 114884515

IUPAC2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
SMILESCC(C)CC(C)(O)CNc1cccc(Br)c1C#N
InChIInChI=1S/C14H19BrN2O/c1-10(2)7-14(3,18)9-17-13-6-4-5-12(15)11(13)8-16/h4-6,10,17-18H,7,9H2,1-3H3
InChIKeyBWXZRJGLVILSNK-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.53
Rot. Bonds5

About 2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile

2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile (PubChem CID 114884515) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
PubChem CID114884515
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
SMILESCC(C)CC(C)(O)CNc1cccc(Br)c1C#N
InChIInChI=1S/C14H19BrN2O/c1-10(2)7-14(3,18)9-17-13-6-4-5-12(15)11(13)8-16/h4-6,10,17-18H,7,9H2,1-3H3
InChIKeyBWXZRJGLVILSNK-UHFFFAOYSA-N
XLogP3.53
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 107153383
2-bromo-6-(3-hydroxybutylamino)benzonitrile
CID 114881117
2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
CID 106145283
2-bromo-6-(2,2-dimethylheptylamino)benzonitrile
CID 114881217
2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile
CID 114880605
2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 114881241
1-(3-amino-2-methylanilino)-2,4-dimethylpentan-2-ol
CID 66180708
2-bromo-6-(3-hydroxypentylamino)benzonitrile
CID 114881411
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762
2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
CID 114881397
3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
CID 66180391
ethyl 2-(3-bromo-2-cyanoanilino)acetate
CID 114880656

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile?
The IUPAC name of 2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile (CID 114884515) is 2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile is CC(C)CC(C)(O)CNc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile?
The InChIKey is BWXZRJGLVILSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10(2)7-14(3,18)9-17-13-6-4-5-12(15)11(13)8-16/h4-6,10,17-18H,7,9H2,1-3H3.
What are the key properties of 2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile?
2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile has a molecular weight of 311.22 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile is sourced from PubChem (CID 114884515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).