tert-butyl N-[2-(1,2,3,4-tetrahydroquinolin-8-yl)ethyl]carbamate

• ChemBase ID: 280572
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: CC(C)(C)OC(=O)NCCc1cccc2CCCNc12
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1cccc2c1NCCC2
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-9-13-7-4-6-12-8-5-10-17-14(12)13/h4,6-7,17H,5,8-11H2,1-3H3,(H,18,19)
• InChIKey: VOKKTZZZWMSKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(1,2,3,4-tetrahydroquinolin-8-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(1,2,3,4-tetrahydroquinolin-8-yl)ethyl]carbamate
• Synonyms: tert-butyl 2-(1,2,3,4-tetrahydroquinolin-8-yl)ethylcarbamate

Database IDs

• MDL Number: MFCD20233669
• PubChem SID: 180666103
• PubChem CID: 54595354

CALCULATED PROPERTIES

• Acid pKa: 15.796736
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8122165
• LogD (pH = 7.4): 2.836687
• Log P: 2.8370082
• Molar Refractivity: 82.2638 cm^3
• Polarizability: 30.974316 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.219

Product Information

• Purity: 95%