4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile

C12H16N2O — CID 114479854

IUPAC4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNC(C)CO
InChIInChI=1S/C12H16N2O/c1-9-5-11(6-13)3-4-12(9)7-14-10(2)8-15/h3-5,10,14-15H,7-8H2,1-2H3
InChIKeyRGEHIVQHFGUTNL-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.34
Rot. Bonds4

About 4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile

4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile (PubChem CID 114479854) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
PubChem CID114479854
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNC(C)CO
InChIInChI=1S/C12H16N2O/c1-9-5-11(6-13)3-4-12(9)7-14-10(2)8-15/h3-5,10,14-15H,7-8H2,1-2H3
InChIKeyRGEHIVQHFGUTNL-UHFFFAOYSA-N
XLogP1.34
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1-hydroxypropan-2-ylamino)methyl]-3-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

(2S)-2-[(2,4-dimethylphenyl)methylamino]propan-1-ol
CID 93083054
4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile
CID 114480876
3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile
CID 114480136
2-[(4-fluoro-2-methylphenyl)methylamino]propan-1-ol
CID 62135072
3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 104930155
3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 104930148
4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile
CID 104930100
4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481303
3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile
CID 106024280
3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
CID 114480812
4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile
CID 114010572
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile
CID 114480311

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile (CID 114479854) is 4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CNC(C)CO.
What is the InChIKey of 4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile?
The InChIKey is RGEHIVQHFGUTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9-5-11(6-13)3-4-12(9)7-14-10(2)8-15/h3-5,10,14-15H,7-8H2,1-2H3.
What are the key properties of 4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile?
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114479854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).