3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile

C14H16N2O — CID 58427447

IUPAC3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile
SMILESCC(C)C(CC#N)c1cc(C#N)ccc1CO
InChIInChI=1S/C14H16N2O/c1-10(2)13(5-6-15)14-7-11(8-16)3-4-12(14)9-17/h3-4,7,10,13,17H,5,9H2,1-2H3
InChIKeyZOMJJTJATNQFMP-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.70
Rot. Bonds4

About 3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile

3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile (PubChem CID 58427447) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile
PubChem CID58427447
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile
SMILESCC(C)C(CC#N)c1cc(C#N)ccc1CO
InChIInChI=1S/C14H16N2O/c1-10(2)13(5-6-15)14-7-11(8-16)3-4-12(14)9-17/h3-4,7,10,13,17H,5,9H2,1-2H3
InChIKeyZOMJJTJATNQFMP-UHFFFAOYSA-N
XLogP2.70
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile 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

3-ethyl-4-(hydroxymethyl)benzonitrile
CID 24971956
3-hydroxy-4-(hydroxymethyl)benzonitrile
CID 18779740
(4-ethynyl-2-propan-2-ylphenyl)methanol
CID 146231303
4-methyl-3-(3-methylphenyl)pentanenitrile
CID 83684447
3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
CID 102665227
3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 71192142
3-(1,2-diaminoethyl)-4-ethylbenzonitrile
CID 130062223
(4-cyano-2-propan-2-ylphenyl)boronic acid
CID 156667086
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
CID 121233508
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854
3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile?
The IUPAC name of 3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile (CID 58427447) is 3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile?
The canonical SMILES for 3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile is CC(C)C(CC#N)c1cc(C#N)ccc1CO.
What is the InChIKey of 3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile?
The InChIKey is ZOMJJTJATNQFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10(2)13(5-6-15)14-7-11(8-16)3-4-12(14)9-17/h3-4,7,10,13,17H,5,9H2,1-2H3.
What are the key properties of 3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile?
3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile has a molecular weight of 228.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 58427447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).