3-amino-N-methylbutanamide hydrochloride

• ChemBase ID: 55775
• Molecular Formular: C5H13ClN2O
• Molecular Mass: 152.62252
• Monoisotopic Mass: 152.07164073
• SMILES: C(=O)(CC(N)C)NC.Cl
• Canonical SMILES: CNC(=O)CC(N)C.Cl
• InChI: InChI=1S/C5H12N2O.ClH/c1-4(6)3-5(8)7-2;/h4H,3,6H2,1-2H3,(H,7,8);1H
• InChIKey: NQEFXRFCVFZOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-methylbutanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-methylbutanamide hydrochloride
• Synonyms: 3-Amino-N-methylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD19103383
• PubChem SID: 162060538
• PubChem CID: 56773748

CALCULATED PROPERTIES

• Acid pKa: 16.469858
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.0483236
• LogD (pH = 7.4): -2.9948628
• Log P: -1.0771544
• Molar Refractivity: 31.8405 cm^3
• Polarizability: 12.678941 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false