6-(benzyloxy)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 275221
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: c12c(cc(OCc3ccccc3)cc2)CCCN1
• Canonical SMILES: c1ccc(cc1)COc1ccc2c(c1)CCCN2
• InChI: InChI=1S/C16H17NO/c1-2-5-13(6-3-1)12-18-15-8-9-16-14(11-15)7-4-10-17-16/h1-3,5-6,8-9,11,17H,4,7,10,12H2
• InChIKey: IIBAIGFSRDHPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6-(benzyloxy)-1,2,3,4-tetrahydroquinoline
• Synonyms: 6-(benzyloxy)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD11126886
• PubChem SID: 164331131
• PubChem CID: 22339290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9147682
• LogD (pH = 7.4): 3.4819944
• Log P: 3.497283
• Molar Refractivity: 75.2382 cm^3
• Polarizability: 28.32258 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.056

Product Information

• Purity: 95%