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

C13H18N2O — CID 114481303

IUPAC4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN(C)C(C)CO
InChIInChI=1S/C13H18N2O/c1-10-6-12(7-14)4-5-13(10)8-15(3)11(2)9-16/h4-6,11,16H,8-9H2,1-3H3
InChIKeyHDGJPRUYEYIRNF-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.68
Rot. Bonds4

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

4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile (PubChem CID 114481303) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile
PubChem CID114481303
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN(C)C(C)CO
InChIInChI=1S/C13H18N2O/c1-10-6-12(7-14)4-5-13(10)8-15(3)11(2)9-16/h4-6,11,16H,8-9H2,1-3H3
InChIKeyHDGJPRUYEYIRNF-UHFFFAOYSA-N
XLogP1.68
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[1-hydroxypropan-2-yl(methyl)amino]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

3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
4-[[2-hydroxypropyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481157
4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile
CID 114484253
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854
4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile
CID 114481121
4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile
CID 114480910
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114484816
3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
CID 102665227
4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481012
4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile
CID 54942990
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481139
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile
CID 114481111

Frequently Asked Questions

What is the IUPAC name of 4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile (CID 114481303) is 4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN(C)C(C)CO.
What is the InChIKey of 4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile?
The InChIKey is HDGJPRUYEYIRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-6-12(7-14)4-5-13(10)8-15(3)11(2)9-16/h4-6,11,16H,8-9H2,1-3H3.
What are the key properties of 4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile?
4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile has a molecular weight of 218.30 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).