3-methoxy-N-(2,2,5,9-tetramethyldeca-3,4,8-trien-1-yl)aniline

• ChemBase ID: 183673
• Molecular Formular: C21H31NO
• Molecular Mass: 313.47694
• Monoisotopic Mass: 313.24056462
• SMILES: C(=CC(CNc1cc(OC)ccc1)(C)C)=C(CCC=C(C)C)C
• Canonical SMILES: COc1cccc(c1)NCC(C=C=C(CCC=C(C)C)C)(C)C
• InChI: InChI=1S/C21H31NO/c1-17(2)9-7-10-18(3)13-14-21(4,5)16-22-19-11-8-12-20(15-19)23-6/h8-9,11-12,14-15,22H,7,10,16H2,1-6H3
• InChIKey: KYCGBFCJCTZIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-(2,2,5,9-tetramethyldeca-3,4,8-trien-1-yl)aniline
• IUPAC Traditional name: 3-methoxy-N-(2,2,5,9-tetramethyldeca-3,4,8-trien-1-yl)aniline

Database IDs

• PubChem SID: 164239583
• PubChem CID: 40518043

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5477915
• LogD (pH = 7.4): 5.577478
• Log P: 5.57787
• Molar Refractivity: 103.5422 cm^3
• Polarizability: 38.806942 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds