3-amino-N-(propan-2-yl)propanamide hydrochloride

• ChemBase ID: 49362
• Molecular Formular: C6H15ClN2O
• Molecular Mass: 166.6491
• Monoisotopic Mass: 166.08729079
• SMILES: C(=O)(NC(C)C)CCN.Cl
• Canonical SMILES: NCCC(=O)NC(C)C.Cl
• InChI: InChI=1S/C6H14N2O.ClH/c1-5(2)8-6(9)3-4-7;/h5H,3-4,7H2,1-2H3,(H,8,9);1H
• InChIKey: AIPWBRDNAIECDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(propan-2-yl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-isopropylpropanamide hydrochloride
• Synonyms: 3-amino-N-(propan-2-yl)propanamide hydrochloride; 3-Amino-N-isopropylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD11804125
• PubChem SID: 162054125
• PubChem CID: 42938251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6544492
• LogD (pH = 7.4): -2.4318955
• Log P: -0.7203464
• Molar Refractivity: 36.5891 cm^3
• Polarizability: 14.517068 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.30726

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): -0.493

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%