2-(aminomethyl)-N-cyano-3-methylbutanamide

C7H13N3O — CID 79193980

IUPAC2-(aminomethyl)-N-cyano-3-methylbutanamide
SMILESCC(C)C(CN)C(=O)NC#N
InChIInChI=1S/C7H13N3O/c1-5(2)6(3-8)7(11)10-4-9/h5-6H,3,8H2,1-2H3,(H,10,11)
InChIKeyKJIJYBMDWHVKRV-UHFFFAOYSA-N
MW155.20 g/mol
LogP-0.19
Rot. Bonds3

About 2-(aminomethyl)-N-cyano-3-methylbutanamide

2-(aminomethyl)-N-cyano-3-methylbutanamide (PubChem CID 79193980) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-(aminomethyl)-N-cyano-3-methylbutanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-cyano-3-methylbutanamide
PubChem CID79193980
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name2-(aminomethyl)-N-cyano-3-methylbutanamide
SMILESCC(C)C(CN)C(=O)NC#N
InChIInChI=1S/C7H13N3O/c1-5(2)6(3-8)7(11)10-4-9/h5-6H,3,8H2,1-2H3,(H,10,11)
InChIKeyKJIJYBMDWHVKRV-UHFFFAOYSA-N
XLogP-0.19
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze 2-(aminomethyl)-N-cyano-3-methylbutanamide 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-(aminomethyl)-N-cyano-3-methylbutanamide?
The IUPAC name of 2-(aminomethyl)-N-cyano-3-methylbutanamide (CID 79193980) is 2-(aminomethyl)-N-cyano-3-methylbutanamide.
What is the SMILES notation for 2-(aminomethyl)-N-cyano-3-methylbutanamide?
The canonical SMILES for 2-(aminomethyl)-N-cyano-3-methylbutanamide is CC(C)C(CN)C(=O)NC#N.
What is the InChIKey of 2-(aminomethyl)-N-cyano-3-methylbutanamide?
The InChIKey is KJIJYBMDWHVKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-5(2)6(3-8)7(11)10-4-9/h5-6H,3,8H2,1-2H3,(H,10,11).
What are the key properties of 2-(aminomethyl)-N-cyano-3-methylbutanamide?
2-(aminomethyl)-N-cyano-3-methylbutanamide has a molecular weight of 155.20 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-cyano-3-methylbutanamide is sourced from PubChem (CID 79193980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).