[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-inden-2-yl]methanamine

• ChemBase ID: 57569
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: c1cccc2c1CC(C2)(CN)c1cc(c(cc1)OC)OC
• Canonical SMILES: NCC1(Cc2c(C1)cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H21NO2/c1-20-16-8-7-15(9-17(16)21-2)18(12-19)10-13-5-3-4-6-14(13)11-18/h3-9H,10-12,19H2,1-2H3
• InChIKey: LQNUSVBAROQMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-inden-2-yl]methanamine
• IUPAC Traditional name: [2-(3,4-dimethoxyphenyl)-1,3-dihydroinden-2-yl]methanamine
• Synonyms: {[2-(3,4-Dimethoxyphenyl)-2,3-dihydro-1H-inden-2-yl]methyl}amine

Database IDs

• MDL Number: MFCD00565263
• PubChem SID: 162062332
• PubChem CID: 24273805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.01438435
• LogD (pH = 7.4): 0.9803903
• Log P: 2.998806
• Molar Refractivity: 84.4165 cm^3
• Polarizability: 32.901962 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false