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

• ChemBase ID: 48788
• Molecular Formular: C6H15ClN2O2
• Molecular Mass: 182.6485
• Monoisotopic Mass: 182.08220541
• SMILES: C(=O)(N(CCO)C)CCN.Cl
• Canonical SMILES: NCCC(=O)N(CCO)C.Cl
• InChI: InChI=1S/C6H14N2O2.ClH/c1-8(4-5-9)6(10)2-3-7;/h9H,2-5,7H2,1H3;1H
• InChIKey: UOKHKGOOEXPWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562039
• PubChem SID: 162053551
• PubChem CID: 56831828

CALCULATED PROPERTIES

• Acid pKa: 15.57485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.894208
• LogD (pH = 7.4): -3.6714742
• Log P: -1.9601554
• Molar Refractivity: 38.6107 cm^3
• Polarizability: 15.164111 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false