tert-butyl 4-(aminomethyl)-4-[butyl(methyl)amino]piperidine-1-carboxylate

• ChemBase ID: 282499
• Molecular Formular: C16H33N3O2
• Molecular Mass: 299.45212
• Monoisotopic Mass: 299.25727731
• SMILES: C(=O)(N1CCC(CC1)(N(CCCC)C)CN)OC(C)(C)C
• Canonical SMILES: CCCCN(C1(CN)CCN(CC1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H33N3O2/c1-6-7-10-18(5)16(13-17)8-11-19(12-9-16)14(20)21-15(2,3)4/h6-13,17H2,1-5H3
• InChIKey: QYMMAPGQNDPZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(aminomethyl)-4-[butyl(methyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(aminomethyl)-4-[butyl(methyl)amino]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(aminomethyl)-4-[butyl(methyl)amino]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD18089617
• PubChem SID: 180668030
• PubChem CID: 50987915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2475111
• LogD (pH = 7.4): -1.1488594
• Log P: 1.5678046
• Molar Refractivity: 86.8526 cm^3
• Polarizability: 34.422592 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.799

Product Information

• Purity: 95%