benzyl 4-(aminomethyl)piperidine-1-carboxylate

• ChemBase ID: 92530
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(=O)OCc2ccccc2)CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c15-10-12-6-8-16(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11,15H2
• InChIKey: ABJVEAFRFGTATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(aminomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(aminomethyl)piperidine-1-carboxylate
• Synonyms: benzyl 4-(aminomethyl)tetrahydro-1(2H)-pyridinecarboxylate; Benzyl 4-(aminomethyl)tetrahydro-1(2H)-pyridinecarboxylate; 4-(Aminomethyl)piperidine, N-CBZ protected 97%

Database IDs

• CAS Number: 157023-34-2
• MDL Number: MFCD03001690
• PubChem SID: 162079228
• PubChem CID: 21955499

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5829588
• LogD (pH = 7.4): -0.9704699
• Log P: 1.4326066
• Molar Refractivity: 70.6953 cm^3
• Polarizability: 27.752748 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%