tert-butyl 4-{4-[(methylamino)methyl]pyridin-2-yl}piperazine-1-carboxylate

• ChemBase ID: 101327
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: C(=O)(N1CCN(c2nccc(c2)CNC)CC1)OC(C)(C)C
• Canonical SMILES: CNCc1ccnc(c1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)14-11-13(12-17-4)5-6-18-14/h5-6,11,17H,7-10,12H2,1-4H3
• InChIKey: BNLNDKXJNWJYKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{4-[(methylamino)methyl]pyridin-2-yl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{4-[(methylamino)methyl]pyridin-2-yl}piperazine-1-carboxylate
• Synonyms: tert-butyl 4-{4-[(methylamino)methyl]pyrid-2-yl}piperazine-1-carboxylate

Database IDs

• CAS Number: 946409-15-0
• MDL Number: MFCD09966148
• PubChem SID: 162087527
• PubChem CID: 28765107

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.40624
• LogD (pH = 7.4): -0.20376065
• Log P: 1.7636883
• Molar Refractivity: 87.6417 cm^3
• Polarizability: 33.523605 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%