4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile

C13H17ClN2O — CID 113238789

IUPAC4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
SMILESCC(C)CC(O)CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H17ClN2O/c1-9(2)5-12(17)8-16-13-6-11(14)4-3-10(13)7-15/h3-4,6,9,12,16-17H,5,8H2,1-2H3
InChIKeyIJKVRZNWFFDFID-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.03
Rot. Bonds5

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

4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile (PubChem CID 113238789) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
PubChem CID113238789
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
SMILESCC(C)CC(O)CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H17ClN2O/c1-9(2)5-12(17)8-16-13-6-11(14)4-3-10(13)7-15/h3-4,6,9,12,16-17H,5,8H2,1-2H3
InChIKeyIJKVRZNWFFDFID-UHFFFAOYSA-N
XLogP3.03
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 95011182
1-(2-amino-5-chloroanilino)-4-methylpentan-2-ol
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5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide
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4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile
CID 64918343
4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
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4-chloro-2-(4-hydroxypentylamino)benzonitrile
CID 107269208
3-(5-chloro-2-cyanoanilino)-2-hydroxypropanamide
CID 106170864
5-chloro-2-(2-hydroxypropylamino)benzonitrile
CID 62493477
4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile
CID 64689295
4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80540426
2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide
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1-(5-chloro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 60904275

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile (CID 113238789) is 4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile is CC(C)CC(O)CNc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile?
The InChIKey is IJKVRZNWFFDFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-9(2)5-12(17)8-16-13-6-11(14)4-3-10(13)7-15/h3-4,6,9,12,16-17H,5,8H2,1-2H3.
What are the key properties of 4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile?
4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile has a molecular weight of 252.74 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile is sourced from PubChem (CID 113238789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).