3-amino-N-benzyl-N-methylpropanamide hydrochloride

• ChemBase ID: 48805
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: C(=O)(N(Cc1ccccc1)C)CCN.Cl
• Canonical SMILES: NCCC(=O)N(Cc1ccccc1)C.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c1-13(11(14)7-8-12)9-10-5-3-2-4-6-10;/h2-6H,7-9,12H2,1H3;1H
• InChIKey: VDDSXWPSAQPRPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-benzyl-N-methylpropanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-benzyl-N-methylpropanamide hydrochloride
• Synonyms: 3-Amino-N-benzyl-N-methylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562055
• PubChem SID: 162053568
• PubChem CID: 53409682

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4796317
• LogD (pH = 7.4): -1.256894
• Log P: 0.45441982
• Molar Refractivity: 56.931 cm^3
• Polarizability: 22.272627 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false