3-phenyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 278806
• Molecular Formular: C15H15N
• Molecular Mass: 209.2863
• Monoisotopic Mass: 209.12044949
• SMILES: C1NC(Cc2ccccc12)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1NCc2c(C1)cccc2
• InChI: InChI=1S/C15H15N/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15/h1-9,15-16H,10-11H2
• InChIKey: RFLDHZLAQOBNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 3-phenyl-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 3-phenyl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD08444667
• PubChem SID: 164334716
• PubChem CID: 10727124

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.39772844
• LogD (pH = 7.4): 1.9674684
• Log P: 3.3557234
• Molar Refractivity: 66.8984 cm^3
• Polarizability: 26.255297 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.153

Product Information

• Purity: 95%