dimethyl(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 hydrochloride

• ChemBase ID: 186768
• Molecular Formular: C20H28ClNO2
• Molecular Mass: 349.89482
• Monoisotopic Mass: 349.18085682
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CCN(C)C)C.Cl
• Canonical SMILES: CN(CC#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C)C.Cl
• InChI: InChI=1S/C20H27NO2.ClH/c1-19(2)16-11-13-20(3,12-8-14-21(4)5)23-18(16)15-9-6-7-10-17(15)22-19;/h6-7,9-10,16,18H,11,13-14H2,1-5H3;1H
• InChIKey: YQXVUHSSRVXYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(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 hydrochloride
• IUPAC Traditional name: dimethyl(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 hydrochloride

Database IDs

• PubChem SID: 164242678
• PubChem CID: 52993483

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9763573
• LogD (pH = 7.4): 2.7504802
• Log P: 3.6198964
• Molar Refractivity: 93.8886 cm^3
• Polarizability: 36.454865 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds