methyl 3-amino-3-(2-methylphenyl)propanoate

• ChemBase ID: 285387
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(C(c1c(C)cccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)CC(c1ccccc1C)N
• InChI: InChI=1S/C11H15NO2/c1-8-5-3-4-6-9(8)10(12)7-11(13)14-2/h3-6,10H,7,12H2,1-2H3
• InChIKey: OIKMAUPHKQQGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(2-methylphenyl)propanoate
• IUPAC Traditional name: methyl 3-amino-3-(2-methylphenyl)propanoate
• Synonyms: methyl 3-amino-3-(2-methylphenyl)propanoate

Database IDs

• MDL Number: MFCD11200708
• PubChem SID: 180670918
• PubChem CID: 20696342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3297077
• LogD (pH = 7.4): 0.07810203
• Log P: 1.5330929
• Molar Refractivity: 54.7959 cm^3
• Polarizability: 21.745152 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.539

Product Information

• Purity: 95%