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

• ChemBase ID: 49517
• Molecular Formular: C6H15ClN2O2
• Molecular Mass: 182.6485
• Monoisotopic Mass: 182.08220541
• SMILES: C(=O)(CCN)NCCOC.Cl
• Canonical SMILES: COCCNC(=O)CCN.Cl
• InChI: InChI=1S/C6H14N2O2.ClH/c1-10-5-4-8-6(9)2-3-7;/h2-5,7H2,1H3,(H,8,9);1H
• InChIKey: WRSVRXLGHKNPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562511
• PubChem SID: 162054280
• PubChem CID: 56832081

CALCULATED PROPERTIES

• Acid pKa: 15.971683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.4748087
• LogD (pH = 7.4): -3.2522588
• Log P: -1.5407048
• Molar Refractivity: 38.4652 cm^3
• Polarizability: 15.233851 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