ethyl 3-amino-4-(cyclopentylamino)benzoate

• ChemBase ID: 49553
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(c1cc(c(NC2CCCC2)cc1)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)NC1CCCC1
• InChI: InChI=1S/C14H20N2O2/c1-2-18-14(17)10-7-8-13(12(15)9-10)16-11-5-3-4-6-11/h7-9,11,16H,2-6,15H2,1H3
• InChIKey: FPJFIJRFOVRYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-(cyclopentylamino)benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(cyclopentylamino)benzoate
• Synonyms: Ethyl 3-amino-4-(cyclopentylamino)benzoate

Database IDs

• MDL Number: MFCD13343642
• PubChem SID: 162054316
• PubChem CID: 56828468

CALCULATED PROPERTIES

• Acid pKa: 19.708385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3252404
• LogD (pH = 7.4): 2.3319979
• Log P: 2.3320847
• Molar Refractivity: 74.1393 cm^3
• Polarizability: 27.346897 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false