tert-butyl 4-(aminomethyl)-4-(cyclopropylamino)piperidine-1-carboxylate

• ChemBase ID: 258867
• Molecular Formular: C14H27N3O2
• Molecular Mass: 269.38308
• Monoisotopic Mass: 269.21032712
• SMILES: C(=O)(N1CCC(NC2CC2)(CC1)CN)OC(C)(C)C
• Canonical SMILES: NCC1(CCN(CC1)C(=O)OC(C)(C)C)NC1CC1
• InChI: InChI=1S/C14H27N3O2/c1-13(2,3)19-12(18)17-8-6-14(10-15,7-9-17)16-11-4-5-11/h11,16H,4-10,15H2,1-3H3
• InChIKey: FBYGCVIKKILWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(aminomethyl)-4-(cyclopropylamino)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(aminomethyl)-4-(cyclopropylamino)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(aminomethyl)-4-(cyclopropylamino)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD11857880
• PubChem SID: 164314777
• PubChem CID: 39870807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.297904
• LogD (pH = 7.4): -2.2064457
• Log P: 0.3264222
• Molar Refractivity: 74.8955 cm^3
• Polarizability: 30.013216 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.493

Product Information

• Purity: 95%