tert-butyl N-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)carbamate

• ChemBase ID: 272314
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C(=O)(NCc1cc2c(NCCC2)cc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc2c(c1)CCCN2
• InChI: InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-10-11-6-7-13-12(9-11)5-4-8-16-13/h6-7,9,16H,4-5,8,10H2,1-3H3,(H,17,18)
• InChIKey: JRYYOMGORGXDCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)carbamate
• Synonyms: tert-butyl N-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)carbamate

Database IDs

• MDL Number: MFCD18380645
• PubChem SID: 164328224
• PubChem CID: 50986494

CALCULATED PROPERTIES

• Acid pKa: 14.873366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4546952
• LogD (pH = 7.4): 2.5470324
• Log P: 2.548347
• Molar Refractivity: 77.5088 cm^3
• Polarizability: 29.13084 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.89

Product Information

• Purity: 95%