3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile

C13H18N2O — CID 112631310

IUPAC3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1ccc(CO)cc1
InChIInChI=1S/C13H18N2O/c1-11(7-8-14)15(2)9-12-3-5-13(10-16)6-4-12/h3-6,11,16H,7,9-10H2,1-2H3
InChIKeyATDXPJWNXRGQPI-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.91
Rot. Bonds5

About 3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile

3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile (PubChem CID 112631310) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile
PubChem CID112631310
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1ccc(CO)cc1
InChIInChI=1S/C13H18N2O/c1-11(7-8-14)15(2)9-12-3-5-13(10-16)6-4-12/h3-6,11,16H,7,9-10H2,1-2H3
InChIKeyATDXPJWNXRGQPI-UHFFFAOYSA-N
XLogP1.91
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile 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-[(4-aminophenyl)methyl-methylamino]butanenitrile
CID 63225440
[4-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]methanol
CID 112631174
3-[(3,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 78969693
[4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]methanol
CID 112631162
3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile
CID 63225258
3-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]butanenitrile
CID 102794676
3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile
CID 61360593
3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile
CID 79710922
2-[(4-fluorophenyl)methyl-methylamino]propan-1-ol
CID 112701198
2-[(4-iodophenyl)methyl-methylamino]propan-1-ol
CID 115877332
2-[[4-(aminomethyl)phenyl]methyl-methylamino]propan-1-ol
CID 104551473
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile?
The IUPAC name of 3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile (CID 112631310) is 3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile?
The canonical SMILES for 3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile is CC(CC#N)N(C)Cc1ccc(CO)cc1.
What is the InChIKey of 3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile?
The InChIKey is ATDXPJWNXRGQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11(7-8-14)15(2)9-12-3-5-13(10-16)6-4-12/h3-6,11,16H,7,9-10H2,1-2H3.
What are the key properties of 3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile?
3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile has a molecular weight of 218.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile is sourced from PubChem (CID 112631310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).