3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile

C13H17BrN2O — CID 103865892

IUPAC3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile
SMILESCCCC(C)(O)CNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H17BrN2O/c1-3-6-13(2,17)9-16-12-5-4-10(8-15)7-11(12)14/h4-5,7,16-17H,3,6,9H2,1-2H3
InChIKeyUAWSSGZFXUDNNY-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.28
Rot. Bonds5

About 3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile

3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile (PubChem CID 103865892) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile
PubChem CID103865892
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile
SMILESCCCC(C)(O)CNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H17BrN2O/c1-3-6-13(2,17)9-16-12-5-4-10(8-15)7-11(12)14/h4-5,7,16-17H,3,6,9H2,1-2H3
InChIKeyUAWSSGZFXUDNNY-UHFFFAOYSA-N
XLogP3.28
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
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2-(2-bromo-4-cyanoanilino)acetamide
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3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
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3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile
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2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile (CID 103865892) is 3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile is CCCC(C)(O)CNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile?
The InChIKey is UAWSSGZFXUDNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-3-6-13(2,17)9-16-12-5-4-10(8-15)7-11(12)14/h4-5,7,16-17H,3,6,9H2,1-2H3.
What are the key properties of 3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile?
3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile has a molecular weight of 297.20 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile is sourced from PubChem (CID 103865892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).