benzyl 4-[(methylamino)methyl]piperidine-1-carboxylate

• ChemBase ID: 92554
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(C(=O)OCc2ccccc2)CCC(CC1)CNC
• Canonical SMILES: CNCC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H22N2O2/c1-16-11-13-7-9-17(10-8-13)15(18)19-12-14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3
• InChIKey: PIHPTZDHTMZDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-[(methylamino)methyl]piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-[(methylamino)methyl]piperidine-1-carboxylate
• Synonyms: benzyl 4-[(methylamino)methyl]piperidine-1-carboxylate; Benzyl 4-[(methylamino)methyl]piperidine-1-carboxylate; 4-[(Methylamino)methyl]piperidine, N1-CBZ protected 95%; Benzyl 4-((MethylaMino)Methyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 876316-35-7
• MDL Number: MFCD08271878
• PubChem SID: 162079252
• PubChem CID: 18525702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3665794
• LogD (pH = 7.4): -0.9150435
• Log P: 1.865187
• Molar Refractivity: 75.4699 cm^3
• Polarizability: 29.59492 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Toxic

Product Information

• Purity: 95%; 97%