4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile

C14H19ClN2O — CID 103896033

IUPAC4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
SMILESCC(C)(CCCO)CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H19ClN2O/c1-14(2,6-3-7-18)10-17-13-8-12(15)5-4-11(13)9-16/h4-5,8,17-18H,3,6-7,10H2,1-2H3
InChIKeyIKUHUOHLBYJGMA-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.42
Rot. Bonds6

About 4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile

4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile (PubChem CID 103896033) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
PubChem CID103896033
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
SMILESCC(C)(CCCO)CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H19ClN2O/c1-14(2,6-3-7-18)10-17-13-8-12(15)5-4-11(13)9-16/h4-5,8,17-18H,3,6-7,10H2,1-2H3
InChIKeyIKUHUOHLBYJGMA-UHFFFAOYSA-N
XLogP3.42
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid
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2-(5-chloro-2-cyanoanilino)acetic acid
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4-chloro-2-(2-methylidenebutylamino)benzonitrile
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4-chloro-2-[3-(ethylamino)propylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile (CID 103896033) is 4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile is CC(C)(CCCO)CNc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile?
The InChIKey is IKUHUOHLBYJGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-14(2,6-3-7-18)10-17-13-8-12(15)5-4-11(13)9-16/h4-5,8,17-18H,3,6-7,10H2,1-2H3.
What are the key properties of 4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile?
4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile has a molecular weight of 266.77 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile is sourced from PubChem (CID 103896033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).