tert-butyl 4-{[4-(aminomethyl)phenyl]methoxy}piperidine-1-carboxylate

• ChemBase ID: 101501
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: C(=O)(N1CCC(CC1)OCc1ccc(cc1)CN)OC(C)(C)C
• Canonical SMILES: NCc1ccc(cc1)COC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O3/c1-18(2,3)23-17(21)20-10-8-16(9-11-20)22-13-15-6-4-14(12-19)5-7-15/h4-7,16H,8-13,19H2,1-3H3
• InChIKey: NZWAUTDCSSMVGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[4-(aminomethyl)phenyl]methoxy}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[4-(aminomethyl)phenyl]methoxy}piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[4-(aminomethyl)benzyloxy]piperidine-1-carboxylate

Database IDs

• CAS Number: 946409-35-4
• MDL Number: MFCD12198114
• PubChem SID: 162086794
• PubChem CID: 43811047

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.085544
• LogD (pH = 7.4): -0.14148934
• Log P: 1.9017422
• Molar Refractivity: 91.25 cm^3
• Polarizability: 35.807243 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%