2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile

C14H19BrN2O — CID 106145283

IUPAC2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
SMILESCC(C)(CCCO)CNc1cccc(Br)c1C#N
InChIInChI=1S/C14H19BrN2O/c1-14(2,7-4-8-18)10-17-13-6-3-5-12(15)11(13)9-16/h3,5-6,17-18H,4,7-8,10H2,1-2H3
InChIKeyIRGPLFXKZQUZCF-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.53
Rot. Bonds6

About 2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile

2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile (PubChem CID 106145283) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
PubChem CID106145283
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
SMILESCC(C)(CCCO)CNc1cccc(Br)c1C#N
InChIInChI=1S/C14H19BrN2O/c1-14(2,7-4-8-18)10-17-13-6-3-5-12(15)11(13)9-16/h3,5-6,17-18H,4,7-8,10H2,1-2H3
InChIKeyIRGPLFXKZQUZCF-UHFFFAOYSA-N
XLogP3.53
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile?
The IUPAC name of 2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile (CID 106145283) is 2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile is CC(C)(CCCO)CNc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile?
The InChIKey is IRGPLFXKZQUZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-14(2,7-4-8-18)10-17-13-6-3-5-12(15)11(13)9-16/h3,5-6,17-18H,4,7-8,10H2,1-2H3.
What are the key properties of 2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile?
2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile has a molecular weight of 311.22 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile is sourced from PubChem (CID 106145283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).