3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile

C9H11N3O — CID 144830653

IUPAC3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile
SMILESCN(N)c1cccc(C#N)c1CO
InChIInChI=1S/C9H11N3O/c1-12(11)9-4-2-3-7(5-10)8(9)6-13/h2-4,13H,6,11H2,1H3
InChIKeyLSSWGMXBILLSSJ-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.36
Rot. Bonds2

About 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile

3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile (PubChem CID 144830653) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile
PubChem CID144830653
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile
SMILESCN(N)c1cccc(C#N)c1CO
InChIInChI=1S/C9H11N3O/c1-12(11)9-4-2-3-7(5-10)8(9)6-13/h2-4,13H,6,11H2,1H3
InChIKeyLSSWGMXBILLSSJ-UHFFFAOYSA-N
XLogP0.36
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[amino(methyl)amino]-2-(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-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide
CID 144830652
4-[2-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 62981172
2-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551916
2-amino-3-[ethyl(2-hydroxyethyl)amino]benzonitrile
CID 104716390
2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 69262421
2-amino-3-[butan-2-yl(methyl)amino]benzonitrile
CID 104716290
2-(2-amino-3-chloro-N-methylanilino)benzonitrile
CID 104834743
2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 131014306
2-amino-3-(2-cyano-N-methylanilino)benzamide
CID 115546642
2-amino-3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 104716346
2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 55247342
1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea
CID 155236379

Frequently Asked Questions

What is the IUPAC name of 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile?
The IUPAC name of 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile (CID 144830653) is 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile?
The canonical SMILES for 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile is CN(N)c1cccc(C#N)c1CO.
What is the InChIKey of 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile?
The InChIKey is LSSWGMXBILLSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-12(11)9-4-2-3-7(5-10)8(9)6-13/h2-4,13H,6,11H2,1H3.
What are the key properties of 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile?
3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile has a molecular weight of 177.21 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 144830653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).