1,2-bis(3,4-dimethoxyphenyl)ethan-1-amine

• ChemBase ID: 186867
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: c1(cc(c(cc1)OC)OC)C(Cc1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1ccc(cc1OC)CC(c1ccc(c(c1)OC)OC)N
• InChI: InChI=1S/C18H23NO4/c1-20-15-7-5-12(10-17(15)22-3)9-14(19)13-6-8-16(21-2)18(11-13)23-4/h5-8,10-11,14H,9,19H2,1-4H3
• InChIKey: FOCRDATZPOZOFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(3,4-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 1,2-bis(3,4-dimethoxyphenyl)ethanamine

Database IDs

• PubChem SID: 164242777
• PubChem CID: 231104

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4575273
• LogD (pH = 7.4): 0.38321462
• Log P: 2.5412307
• Molar Refractivity: 89.422 cm^3
• Polarizability: 35.121098 Å^3
• Polar Surface Area: 62.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds