3-amino-N,N-dimethylpropanamide

• ChemBase ID: 31954
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: C(=O)(N(C)C)CCN
• Canonical SMILES: NCCC(=O)N(C)C
• InChI: InChI=1S/C5H12N2O/c1-7(2)5(8)3-4-6/h3-4,6H2,1-2H3
• InChIKey: JNDIDJUNNCBHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-amino-N,N-dimethylpropanamide
• Synonyms: 3-Amino-N,N-dimethyl-propionamide; N~1~,N~1~-dimethyl-beta-alaninamide; 3-amino-N,N-dimethylpropanamide

Database IDs

• CAS Number: 1857-18-7
• MDL Number: MFCD09736327
• PubChem SID: 160995261
• PubChem CID: 12742480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.2041073
• LogD (pH = 7.4): -2.9813776
• Log P: -1.2700533
• Molar Refractivity: 32.3184 cm^3
• Polarizability: 12.678941 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.93

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%