benzyl 4-(2-aminoethyl)piperazine-1-carboxylate

• ChemBase ID: 117720
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: C(=O)(N1CCN(CC1)CCN)OCc1ccccc1
• Canonical SMILES: NCCN1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H21N3O2/c15-6-7-16-8-10-17(11-9-16)14(18)19-12-13-4-2-1-3-5-13/h1-5H,6-12,15H2
• InChIKey: QSFXITXPTXIAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(2-aminoethyl)piperazine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(2-aminoethyl)piperazine-1-carboxylate
• Synonyms: benzyl 4-(2-aminoethyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD11519271
• PubChem SID: 162089864
• PubChem CID: 10890711

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2343497
• LogD (pH = 7.4): -1.1301609
• Log P: 0.8109638
• Molar Refractivity: 74.4954 cm^3
• Polarizability: 29.279846 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.423

Product Information

• Purity: 95+%