benzyl N-{4-aminobicyclo[2.1.1]hexan-1-yl}carbamate hydrochloride

• ChemBase ID: 282877
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: C12(NC(=O)OCc3ccccc3)CC(C1)(N)CC2.Cl
• Canonical SMILES: O=C(NC12CCC(C1)(C2)N)OCc1ccccc1.Cl
• InChI: InChI=1S/C14H18N2O2.ClH/c15-13-6-7-14(9-13,10-13)16-12(17)18-8-11-4-2-1-3-5-11;/h1-5H,6-10,15H2,(H,16,17);1H
• InChIKey: KDJXDQXODLIVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-{4-aminobicyclo[2.1.1]hexan-1-yl}carbamate hydrochloride
• IUPAC Traditional name: benzyl N-{4-aminobicyclo[2.1.1]hexan-1-yl}carbamate hydrochloride
• Synonyms: benzyl N-{4-aminobicyclo[2.1.1]hexan-1-yl}carbamate hydrochloride

Database IDs

• MDL Number: MFCD20441712
• PubChem SID: 180668408
• PubChem CID: 54595568

CALCULATED PROPERTIES

• Acid pKa: 14.565004
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9571958
• LogD (pH = 7.4): -1.404866
• Log P: 1.0614318
• Molar Refractivity: 67.971 cm^3
• Polarizability: 27.024681 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.102

Product Information

• Purity: 95%