N,N-dimethyl-4-{8-oxatricyclo[8.4.0.02,7]tetradec-1(14)-en-9-yl}aniline

• ChemBase ID: 182586
• Molecular Formular: C21H29NO
• Molecular Mass: 311.46106
• Monoisotopic Mass: 311.22491455
• SMILES: C12=CCCCC1C(OC1C2CCCC1)c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)C1OC2CCCCC2C2=CCCCC12)C
• InChI: InChI=1S/C21H29NO/c1-22(2)16-13-11-15(12-14-16)21-19-9-4-3-7-17(19)18-8-5-6-10-20(18)23-21/h7,11-14,18-21H,3-6,8-10H2,1-2H3
• InChIKey: FMGWLRGHPXVIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl}aniline
• IUPAC Traditional name: N,N-dimethyl-4-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl}aniline

Database IDs

• PubChem SID: 164238496
• PubChem CID: 4252740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.748115
• LogD (pH = 7.4): 4.8228946
• Log P: 4.8239365
• Molar Refractivity: 97.3491 cm^3
• Polarizability: 37.383274 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds