ethyl 4-[(2-amino-4-chlorophenyl)amino]piperidine-1-carboxylate

• ChemBase ID: 291915
• Molecular Formular: C14H20ClN3O2
• Molecular Mass: 297.7805
• Monoisotopic Mass: 297.12440458
• SMILES: CCOC(=O)N1CCC(CC1)Nc1c(N)cc(Cl)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1ccc(cc1N)Cl
• InChI: InChI=1S/C14H20ClN3O2/c1-2-20-14(19)18-7-5-11(6-8-18)17-13-4-3-10(15)9-12(13)16/h3-4,9,11,17H,2,5-8,16H2,1H3
• InChIKey: PPCPQDDCMQRJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2-amino-4-chlorophenyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(2-amino-4-chlorophenyl)amino]piperidine-1-carboxylate
• Synonyms: Ethyl 4-((2-amino-4-chlorophenyl)amino)piperidine-1-carboxylate

Database IDs

• CAS Number: 53786-45-1
• MDL Number: MFCD03931057
• PubChem SID: 180677446
• PubChem CID: 104609

CALCULATED PROPERTIES

• Log P: 1.4509423
• Molar Refractivity: 81.8515 cm^3
• Polarizability: 30.403624 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4004428
• LogD (pH = 7.4): 1.4502684

PROPERTIES

Product Information

• Purity: 95+%