2-amino-2-methyl-N-(3-methylphenyl)propanamide hydrochloride

• ChemBase ID: 49857
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: C(=O)(Nc1cc(ccc1)C)C(N)(C)C.Cl
• Canonical SMILES: Cc1cccc(c1)NC(=O)C(N)(C)C.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c1-8-5-4-6-9(7-8)13-10(14)11(2,3)12;/h4-7H,12H2,1-3H3,(H,13,14);1H
• InChIKey: WWFUAHJUGASHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562728
• PubChem SID: 162054620
• PubChem CID: 56832200

CALCULATED PROPERTIES

• Acid pKa: 13.272673
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.90426177
• LogD (pH = 7.4): 0.6903766
• Log P: 1.8017778
• Molar Refractivity: 58.5291 cm^3
• Polarizability: 22.18498 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false