2-amino-N-(3-hydroxypropyl)-2-methylpropanamide hydrochloride

• ChemBase ID: 49545
• Molecular Formular: C7H17ClN2O2
• Molecular Mass: 196.67508
• Monoisotopic Mass: 196.09785547
• SMILES: C(=O)(C(N)(C)C)NCCCO.Cl
• Canonical SMILES: OCCCNC(=O)C(N)(C)C.Cl
• InChI: InChI=1S/C7H16N2O2.ClH/c1-7(2,8)6(11)9-4-3-5-10;/h10H,3-5,8H2,1-2H3,(H,9,11);1H
• InChIKey: XLZWBZMUFVEHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3-hydroxypropyl)-2-methylpropanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(3-hydroxypropyl)-2-methylpropanamide hydrochloride
• Synonyms: 2-Amino-N-(3-hydroxypropyl)-2-methylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562533
• PubChem SID: 162054308
• PubChem CID: 56832095

CALCULATED PROPERTIES

• Acid pKa: 15.559119
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.1430516
• LogD (pH = 7.4): -2.6191268
• Log P: -1.3593543
• Molar Refractivity: 43.0872 cm^3
• Polarizability: 16.996344 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false