2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile

C10H12N2O — CID 130605488

IUPAC2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile
SMILESCN(CC#N)c1cccc(CO)c1
InChIInChI=1S/C10H12N2O/c1-12(6-5-11)10-4-2-3-9(7-10)8-13/h2-4,7,13H,6,8H2,1H3
InChIKeyAYZZWHGOVFTWGR-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.14
Rot. Bonds3

About 2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile

2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile (PubChem CID 130605488) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile
PubChem CID130605488
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile
SMILESCN(CC#N)c1cccc(CO)c1
InChIInChI=1S/C10H12N2O/c1-12(6-5-11)10-4-2-3-9(7-10)8-13/h2-4,7,13H,6,8H2,1H3
InChIKeyAYZZWHGOVFTWGR-UHFFFAOYSA-N
XLogP1.14
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile?
The IUPAC name of 2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile (CID 130605488) is 2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile is CN(CC#N)c1cccc(CO)c1.
What is the InChIKey of 2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile?
The InChIKey is AYZZWHGOVFTWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-12(6-5-11)10-4-2-3-9(7-10)8-13/h2-4,7,13H,6,8H2,1H3.
What are the key properties of 2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile?
2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile is sourced from PubChem (CID 130605488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).