N-(3-hydroxypropyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 49542
• Molecular Formular: C6H15ClN2O2
• Molecular Mass: 182.6485
• Monoisotopic Mass: 182.08220541
• SMILES: C(=O)(NCCCO)CNC.Cl
• Canonical SMILES: CNCC(=O)NCCCO.Cl
• InChI: InChI=1S/C6H14N2O2.ClH/c1-7-5-6(10)8-3-2-4-9;/h7,9H,2-5H2,1H3,(H,8,10);1H
• InChIKey: QYDQJARQJYHLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(3-Hydroxypropyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD13562530
• PubChem SID: 162054305
• PubChem CID: 56832092

CALCULATED PROPERTIES

• Acid pKa: 15.5760565
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.89949
• LogD (pH = 7.4): -3.3430371
• Log P: -1.928304
• Molar Refractivity: 38.6546 cm^3
• Polarizability: 15.164111 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false