methyl 2-{[(4-chlorophenyl)methyl]amino}-2-methylpropanoate

• ChemBase ID: 71062
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(C(NCc1ccc(Cl)cc1)(C)C)OC
• Canonical SMILES: COC(=O)C(NCc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C12H16ClNO2/c1-12(2,11(15)16-3)14-8-9-4-6-10(13)7-5-9/h4-7,14H,8H2,1-3H3
• InChIKey: VVNMUGRBNPENJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(4-chlorophenyl)methyl]amino}-2-methylpropanoate
• IUPAC Traditional name: methyl 2-{[(4-chlorophenyl)methyl]amino}-2-methylpropanoate
• Synonyms: Methyl 2-{[(4-chlorophenyl)methyl]-amino}-2-methylpropanoate; methyl 2-{[(4-chlorophenyl)methyl]amino}-2-methylpropanoate

Database IDs

• MDL Number: MFCD12039971
• PubChem SID: 162036768
• PubChem CID: 43725880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1671727
• LogD (pH = 7.4): 2.7453148
• Log P: 2.761047
• Molar Refractivity: 64.1717 cm^3
• Polarizability: 25.532389 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%