1-benzyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 52891
• Molecular Formular: C16H17N
• Molecular Mass: 223.31288
• Monoisotopic Mass: 223.13609955
• SMILES: c1ccc2c(c1)CCNC2Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CC1NCCc2c1cccc2
• InChI: InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2
• InChIKey: YRYCIFUZSUMAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1BnTIQ
• Synonyms: 1-Benzyl-1,2,3,4-tetrahydroisoquinoline; 1-Benzyl-1,2,3,4-tetrahydro-isoquinoline

Database IDs

• CAS Number: 19716-56-4
• MDL Number: MFCD00024130
• PubChem SID: 162057654
• PubChem CID: 98468

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.46666107
• LogD (pH = 7.4): 1.5354242
• Log P: 3.6443846
• Molar Refractivity: 71.6534 cm^3
• Polarizability: 28.023153 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.59

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%; 97%