3-amino-N-ethyl-N-(2-hydroxyethyl)propanamide hydrochloride

• ChemBase ID: 48792
• Molecular Formular: C7H17ClN2O2
• Molecular Mass: 196.67508
• Monoisotopic Mass: 196.09785547
• SMILES: C(=O)(N(CCO)CC)CCN.Cl
• Canonical SMILES: NCCC(=O)N(CCO)CC.Cl
• InChI: InChI=1S/C7H16N2O2.ClH/c1-2-9(5-6-10)7(11)3-4-8;/h10H,2-6,8H2,1H3;1H
• InChIKey: VGKKWLIBKCEBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562042
• PubChem SID: 162053555
• PubChem CID: 56831832

CALCULATED PROPERTIES

• Acid pKa: 15.574277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.537399
• LogD (pH = 7.4): -3.3146613
• Log P: -1.6033473
• Molar Refractivity: 43.3593 cm^3
• Polarizability: 16.996344 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false