3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methylnaphthalen-1-amine

• ChemBase ID: 216827
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: c12c(cc(c(c2)OC)OC)c(cc(c1)c1cc(c(cc1)OC)OC)NC
• Canonical SMILES: COc1ccc(cc1OC)c1cc(NC)c2c(c1)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H23NO4/c1-22-17-9-14(13-6-7-18(23-2)19(10-13)24-3)8-15-11-20(25-4)21(26-5)12-16(15)17/h6-12,22H,1-5H3
• InChIKey: JTFXBQPGTNWTFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methylnaphthalen-1-amine
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methylnaphthalen-1-amine

Database IDs

• PubChem SID: 164272737
• PubChem CID: 8016373

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.43793
• LogD (pH = 7.4): 3.4518604
• Log P: 3.452041
• Molar Refractivity: 103.691 cm^3
• Polarizability: 41.873093 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds