benzyl(methyl)(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)amine

• ChemBase ID: 186672
• Molecular Formular: C26H31NO2
• Molecular Mass: 389.52984
• Monoisotopic Mass: 389.23547924
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CCN(Cc1ccccc1)C)C
• Canonical SMILES: CN(Cc1ccccc1)CC#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C
• InChI: InChI=1S/C26H31NO2/c1-25(2)22-15-17-26(3,29-24(22)21-13-8-9-14-23(21)28-25)16-10-18-27(4)19-20-11-6-5-7-12-20/h5-9,11-14,22,24H,15,17-19H2,1-4H3
• InChIKey: VSJACZVSLVSJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(methyl)(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)amine
• IUPAC Traditional name: benzyl(methyl)(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)amine

Database IDs

• PubChem SID: 164242582
• PubChem CID: 4640575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9320111
• LogD (pH = 7.4): 4.688907
• Log P: 5.3443694
• Molar Refractivity: 118.5012 cm^3
• Polarizability: 46.07527 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds