4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile

C13H18N2O — CID 81279649

IUPAC4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile
SMILESCc1cc(NC(C)CCCO)ccc1C#N
InChIInChI=1S/C13H18N2O/c1-10-8-13(6-5-12(10)9-14)15-11(2)4-3-7-16/h5-6,8,11,15-16H,3-4,7H2,1-2H3
InChIKeyFLLRQWPKHLDOHJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.44
Rot. Bonds5

About 4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile

4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile (PubChem CID 81279649) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile
PubChem CID81279649
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile
SMILESCc1cc(NC(C)CCCO)ccc1C#N
InChIInChI=1S/C13H18N2O/c1-10-8-13(6-5-12(10)9-14)15-11(2)4-3-7-16/h5-6,8,11,15-16H,3-4,7H2,1-2H3
InChIKeyFLLRQWPKHLDOHJ-UHFFFAOYSA-N
XLogP2.44
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(octan-2-ylamino)benzonitrile
CID 81273026
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile
CID 81279647
(4S)-4-(4-methylanilino)pentan-1-ol
CID 94830686
4-(3-ethylpentan-2-ylamino)-2-methylbenzonitrile
CID 81279555
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzonitrile
CID 81273134
(4R)-4-(3-methylanilino)pentan-1-ol
CID 94830689
5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile
CID 97350205
2-(4-cyano-3-methylanilino)-3-methylbutanoic acid
CID 81274147
2-fluoro-5-(hexan-2-ylamino)benzonitrile
CID 62317512
3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide
CID 163632628
4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile
CID 81279557
4-(3-chloroanilino)pentan-1-ol
CID 115975852

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile?
The IUPAC name of 4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile (CID 81279649) is 4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile.
What is the SMILES notation for 4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile?
The canonical SMILES for 4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile is Cc1cc(NC(C)CCCO)ccc1C#N.
What is the InChIKey of 4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile?
The InChIKey is FLLRQWPKHLDOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-8-13(6-5-12(10)9-14)15-11(2)4-3-7-16/h5-6,8,11,15-16H,3-4,7H2,1-2H3.
What are the key properties of 4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile?
4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile is sourced from PubChem (CID 81279649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).