benzyl 4-[(2-aminoethyl)amino]piperidine-1-carboxylate dihydrochloride

• ChemBase ID: 54852
• Molecular Formular: C15H25Cl2N3O2
• Molecular Mass: 350.2839
• Monoisotopic Mass: 349.13238242
• SMILES: C(=O)(N1CCC(CC1)NCCN)OCc1ccccc1.Cl.Cl
• Canonical SMILES: NCCNC1CCN(CC1)C(=O)OCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C15H23N3O2.2ClH/c16-8-9-17-14-6-10-18(11-7-14)15(19)20-12-13-4-2-1-3-5-13;;/h1-5,14,17H,6-12,16H2;2*1H
• InChIKey: KKIDEGGZJNWXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-[(2-aminoethyl)amino]piperidine-1-carboxylate dihydrochloride
• IUPAC Traditional name: benzyl 4-[(2-aminoethyl)amino]piperidine-1-carboxylate dihydrochloride
• Synonyms: Benzyl 4-[(2-aminoethyl)amino]piperidine-1-carboxylate dihydrochloride

Database IDs

• MDL Number: MFCD18904303
• PubChem SID: 162059615
• PubChem CID: 46223329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2428846
• LogD (pH = 7.4): -2.178216
• Log P: 0.6076024
• Molar Refractivity: 78.6017 cm^3
• Polarizability: 31.121605 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214 °C; 212-214°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%