methyl 4-{[(2,4-dichlorophenyl)methyl]amino}benzoate

• ChemBase ID: 33230
• Molecular Formular: C15H13Cl2NO2
• Molecular Mass: 310.17522
• Monoisotopic Mass: 309.03233402
• SMILES: C(=O)(c1ccc(NCc2c(cc(cc2)Cl)Cl)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)NCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H13Cl2NO2/c1-20-15(19)10-3-6-13(7-4-10)18-9-11-2-5-12(16)8-14(11)17/h2-8,18H,9H2,1H3
• InChIKey: KFHRDVCKCLTQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2,4-dichlorophenyl)methyl]amino}benzoate
• IUPAC Traditional name: methyl 4-{[(2,4-dichlorophenyl)methyl]amino}benzoate
• Synonyms: Methyl 4-[(2,4-dichlorobenzyl)amino]benzoate

Database IDs

• MDL Number: MFCD11696409
• PubChem SID: 160996537
• PubChem CID: 25219124

CALCULATED PROPERTIES

• Acid pKa: 18.771431
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3817754
• LogD (pH = 7.4): 4.3820596
• Log P: 4.3820634
• Molar Refractivity: 82.4993 cm^3
• Polarizability: 31.079853 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false