tert-butyl N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)carbamate

• ChemBase ID: 249188
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: c12c(NCCC2)c(ccc1NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c2c1CCCN2)C
• InChI: InChI=1S/C15H22N2O2/c1-10-7-8-12(11-6-5-9-16-13(10)11)17-14(18)19-15(2,3)4/h7-8,16H,5-6,9H2,1-4H3,(H,17,18)
• InChIKey: ZFVPOHVXQAUDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)carbamate
• Synonyms: tert-butyl N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)carbamate

Database IDs

• PubChem SID: 164305098
• PubChem CID: 18071371

CALCULATED PROPERTIES

• Acid pKa: 13.187133
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.312352
• LogD (pH = 7.4): 3.354301
• Log P: 3.3548636
• Molar Refractivity: 79.4958 cm^3
• Polarizability: 29.043724 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.39

Product Information

• Purity: 95%