benzyl 4-[(3-aminopropyl)amino]piperidine-1-carboxylate dihydrochloride

• ChemBase ID: 54853
• Molecular Formular: C16H27Cl2N3O2
• Molecular Mass: 364.31048
• Monoisotopic Mass: 363.14803248
• SMILES: C(=O)(N1CCC(CC1)NCCCN)OCc1ccccc1.Cl.Cl
• Canonical SMILES: NCCCNC1CCN(CC1)C(=O)OCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C16H25N3O2.2ClH/c17-9-4-10-18-15-7-11-19(12-8-15)16(20)21-13-14-5-2-1-3-6-14;;/h1-3,5-6,15,18H,4,7-13,17H2;2*1H
• InChIKey: UIVNVNOHHAGUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-[(3-aminopropyl)amino]piperidine-1-carboxylate dihydrochloride
• IUPAC Traditional name: benzyl 4-[(3-aminopropyl)amino]piperidine-1-carboxylate dihydrochloride
• Synonyms: Benzyl 4-[(3-aminopropyl)amino]piperidine-1-carboxylate dihydrochloride

Database IDs

• MDL Number: MFCD18904304
• PubChem SID: 162059616
• PubChem CID: 46223330

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.2000327
• LogD (pH = 7.4): -3.316341
• Log P: 0.6675622
• Molar Refractivity: 83.4671 cm^3
• Polarizability: 32.963898 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210 °C; 208-210°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%