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

• ChemBase ID: 48256
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: c1(N(C2CCCCC2)CC)c(cc(C(=O)OCC)cc1)N
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)N(C1CCCCC1)CC
• InChI: InChI=1S/C17H26N2O2/c1-3-19(14-8-6-5-7-9-14)16-11-10-13(12-15(16)18)17(20)21-4-2/h10-12,14H,3-9,18H2,1-2H3
• InChIKey: RTPGZEGWMHRBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561779
• PubChem SID: 162053019
• PubChem CID: 56828479

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7618124
• LogD (pH = 7.4): 3.7686393
• Log P: 3.768727
• Molar Refractivity: 87.7237 cm^3
• Polarizability: 32.870377 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false