ethyl 3-amino-4-[cyclohexyl(methyl)amino]benzoate

• ChemBase ID: 48253
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: c1(N(C2CCCCC2)C)c(cc(C(=O)OCC)cc1)N
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)N(C1CCCCC1)C
• InChI: InChI=1S/C16H24N2O2/c1-3-20-16(19)12-9-10-15(14(17)11-12)18(2)13-7-5-4-6-8-13/h9-11,13H,3-8,17H2,1-2H3
• InChIKey: ISGIKPWNYMZHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-[cyclohexyl(methyl)amino]benzoate
• IUPAC Traditional name: ethyl 3-amino-4-[cyclohexyl(methyl)amino]benzoate
• Synonyms: Ethyl 3-amino-4-[cyclohexyl(methyl)amino]benzoate

Database IDs

• MDL Number: MFCD13561776
• PubChem SID: 162053016
• PubChem CID: 56828478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4088113
• LogD (pH = 7.4): 3.41188
• Log P: 3.411919
• Molar Refractivity: 82.9751 cm^3
• Polarizability: 31.02848 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false