4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile

C13H18N2O — CID 81279647

IUPAC4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile
SMILESCc1cc(NC(CO)C(C)C)ccc1C#N
InChIInChI=1S/C13H18N2O/c1-9(2)13(8-16)15-12-5-4-11(7-14)10(3)6-12/h4-6,9,13,15-16H,8H2,1-3H3
InChIKeyWIRMYYNLGJMQEC-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.30
Rot. Bonds4

About 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile

4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile (PubChem CID 81279647) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile
PubChem CID81279647
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile
SMILESCc1cc(NC(CO)C(C)C)ccc1C#N
InChIInChI=1S/C13H18N2O/c1-9(2)13(8-16)15-12-5-4-11(7-14)10(3)6-12/h4-6,9,13,15-16H,8H2,1-3H3
InChIKeyWIRMYYNLGJMQEC-UHFFFAOYSA-N
XLogP2.30
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzonitrile
CID 81273134
4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile
CID 81279649
2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol
CID 115137256
2-(4-cyano-3-methylanilino)-3-methylbutanoic acid
CID 81274147
4-(3-ethylpentan-2-ylamino)-2-methylbenzonitrile
CID 81279555
5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-2-carbonitrile
CID 79839810
4-hydrazinyl-2-methylbenzonitrile;hydrochloride
CID 46915033
2-methyl-4-(octan-2-ylamino)benzonitrile
CID 81273026
2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile
CID 114985453
4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile
CID 107280757
4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile
CID 81279522
(2S)-3-methyl-2-[(2-methyl-4-pyridinyl)amino]butan-1-ol
CID 114985818

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile?
The IUPAC name of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile (CID 81279647) is 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile?
The canonical SMILES for 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile is Cc1cc(NC(CO)C(C)C)ccc1C#N.
What is the InChIKey of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile?
The InChIKey is WIRMYYNLGJMQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9(2)13(8-16)15-12-5-4-11(7-14)10(3)6-12/h4-6,9,13,15-16H,8H2,1-3H3.
What are the key properties of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile?
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile is sourced from PubChem (CID 81279647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).