3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile

C9H11N3O — CID 130634446

IUPAC3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@@H](N)CO)c(N)c1
InChIInChI=1S/C9H11N3O/c10-4-6-1-2-7(8(11)3-6)9(12)5-13/h1-3,9,13H,5,11-12H2/t9-/m0/s1
InChIKeyJUSGNLQDEAIIDK-VIFPVBQESA-N
MW177.21 g/mol
LogP0.13
Rot. Bonds2

About 3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile

3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile (PubChem CID 130634446) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
PubChem CID130634446
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@@H](N)CO)c(N)c1
InChIInChI=1S/C9H11N3O/c10-4-6-1-2-7(8(11)3-6)9(12)5-13/h1-3,9,13H,5,11-12H2/t9-/m0/s1
InChIKeyJUSGNLQDEAIIDK-VIFPVBQESA-N
XLogP0.13
TPSA96.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-[(1R)-1-amino-2-hydroxyethyl]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-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile
CID 55262887
4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile
CID 130699567
3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 66513688
4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile
CID 66516129
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile
CID 130744262
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-4-hydroxybenzonitrile
CID 55274982
3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile
CID 55295827
2-(1-amino-2-hydroxyethyl)-5-methoxybenzonitrile
CID 130001937
2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
CID 66515112
3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254106
3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817915

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile?
The IUPAC name of 3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile (CID 130634446) is 3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile is N#Cc1ccc([C@@H](N)CO)c(N)c1.
What is the InChIKey of 3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile?
The InChIKey is JUSGNLQDEAIIDK-VIFPVBQESA-N. The full InChI is InChI=1S/C9H11N3O/c10-4-6-1-2-7(8(11)3-6)9(12)5-13/h1-3,9,13H,5,11-12H2/t9-/m0/s1.
What are the key properties of 3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile?
3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile has a molecular weight of 177.21 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile is sourced from PubChem (CID 130634446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).