2-amino-N-(3-methoxypropyl)propanamide hydrochloride

• ChemBase ID: 49645
• Molecular Formular: C7H17ClN2O2
• Molecular Mass: 196.67508
• Monoisotopic Mass: 196.09785547
• SMILES: C(=O)(NCCCOC)C(N)C.Cl
• Canonical SMILES: COCCCNC(=O)C(N)C.Cl
• InChI: InChI=1S/C7H16N2O2.ClH/c1-6(8)7(10)9-4-3-5-11-2;/h6H,3-5,8H2,1-2H3,(H,9,10);1H
• InChIKey: HUPMJDAWLDAHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3-methoxypropyl)propanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(3-methoxypropyl)propanamide hydrochloride
• Synonyms: 2-Amino-N-(3-methoxypropyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562594
• PubChem SID: 162054408
• PubChem CID: 56832124

CALCULATED PROPERTIES

• Acid pKa: 15.8499565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8033228
• LogD (pH = 7.4): -2.1760144
• Log P: -1.1489936
• Molar Refractivity: 43.1251 cm^3
• Polarizability: 17.066732 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false