benzyl 3-(aminomethyl)piperidine-1-carboxylate

• ChemBase ID: 90851
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(=O)OCc2ccccc2)CCCC(C1)CN
• Canonical SMILES: NCC1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,15H2
• InChIKey: PAIJQGYSIGOWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(aminomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-(aminomethyl)piperidine-1-carboxylate
• Synonyms: Benzyl 3-(Aminomethyl)piperidine-1-carboxylate; 3-(Aminomethyl)piperidine, N1-CBZ protected 97%; benzyl 3-(aminomethyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 315717-76-1
• MDL Number: MFCD03001691
• PubChem SID: 162077560
• PubChem CID: 2756488

CALCULATED PROPERTIES

• Log P: 1.4741633
• Molar Refractivity: 70.5965 cm^3
• Polarizability: 27.752748 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5351442
• LogD (pH = 7.4): -0.82191163