7-tert-butyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 249046
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: c1(cc2c(cc1)CCNC2)C(C)(C)C
• Canonical SMILES: CC(c1ccc2c(c1)CNCC2)(C)C
• InChI: InChI=1S/C13H19N/c1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12/h4-5,8,14H,6-7,9H2,1-3H3
• InChIKey: NVRAXZJJQUKBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-tert-butyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-tert-butyl-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-tert-butyl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD09886724
• PubChem SID: 164304956
• PubChem CID: 24257341

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.031367157
• LogD (pH = 7.4): 1.1758608
• Log P: 3.1165395
• Molar Refractivity: 61.2815 cm^3
• Polarizability: 23.917025 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.421

Product Information

• Purity: 95%