1,3-bis(prop-2-en-1-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 14417
• Molecular Formular: C15H19N
• Molecular Mass: 213.31806
• Monoisotopic Mass: 213.15174961
• SMILES: c12c(C(NC(C1)CC=C)CC=C)cccc2
• Canonical SMILES: C=CCC1NC(CC=C)c2c(C1)cccc2
• InChI: InChI=1S/C15H19N/c1-3-7-13-11-12-9-5-6-10-14(12)15(16-13)8-4-2/h3-6,9-10,13,15-16H,1-2,7-8,11H2
• InChIKey: LKIGZPJQDYMQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(prop-2-en-1-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1,3-bis(prop-2-en-1-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 1,3-Diallyl-1,2,3,4-tetrahydro-isoquinoline

Database IDs

• MDL Number: MFCD02188352
• PubChem SID: 160977724
• PubChem CID: 3143280

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.53762025
• LogD (pH = 7.4): 1.5057096
• Log P: 3.7308393
• Molar Refractivity: 69.7914 cm^3
• Polarizability: 27.236586 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false