methyl 2-{[(2-methylphenyl)methyl]amino}acetate hydrochloride

• ChemBase ID: 262657
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(OC)CNCc1c(C)cccc1.Cl
• Canonical SMILES: COC(=O)CNCc1ccccc1C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-9-5-3-4-6-10(9)7-12-8-11(13)14-2;/h3-6,12H,7-8H2,1-2H3;1H
• InChIKey: WSWRLXJIXCWQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2-methylphenyl)methyl]amino}acetate hydrochloride
• IUPAC Traditional name: methyl 2-{[(2-methylphenyl)methyl]amino}acetate hydrochloride
• Synonyms: methyl 2-{[(2-methylphenyl)methyl]amino}acetate hydrochloride

Database IDs

• MDL Number: MFCD12913216
• PubChem SID: 164318567
• PubChem CID: 45792126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0724676
• LogD (pH = 7.4): 1.653039
• Log P: 1.6688935
• Molar Refractivity: 55.2009 cm^3
• Polarizability: 21.745651 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.923

Product Information

• Purity: 95%