ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate

• ChemBase ID: 86891
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(CCC(C(=O)OCC)CC1)Cc1cc(ccc1)N
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cccc(c1)N
• InChI: InChI=1S/C15H22N2O2/c1-2-19-15(18)13-6-8-17(9-7-13)11-12-4-3-5-14(16)10-12/h3-5,10,13H,2,6-9,11,16H2,1H3
• InChIKey: WXYBQSXOZUFNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
• Synonyms: Ethyl 1-(3-aminobenzyl)piperidine-4-carboxylate; 3-{[4-Ethoxycarbonyl)piperidin-1-yl]methyl}aniline; 1-(3-Aminobenzyl)-4-(ethoxycarbonyl)piperidine; Ethyl 1-(3-aminobenzyl)piperidine-4-carboxylate 97%

Database IDs

• CAS Number: 306937-22-4
• MDL Number: MFCD02180894
• PubChem SID: 162074007
• PubChem CID: 2800723

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1508708
• LogD (pH = 7.4): 0.61428875
• Log P: 1.6615293
• Molar Refractivity: 77.2007 cm^3
• Polarizability: 29.601238 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53°C

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant

Product Information

• Purity: 97%