[(4-methoxy-1H-indol-3-yl)methyl]dimethylamine

• ChemBase ID: 248239
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: c1(c2c([nH]c1)cccc2OC)CN(C)C
• Canonical SMILES: COc1cccc2c1c(c[nH]2)CN(C)C
• InChI: InChI=1S/C12H16N2O/c1-14(2)8-9-7-13-10-5-4-6-11(15-3)12(9)10/h4-7,13H,8H2,1-3H3
• InChIKey: UTDGDGFOENJMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxy-1H-indol-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(4-methoxy-1H-indol-3-yl)methyl]dimethylamine
• Synonyms: [(4-methoxy-1H-indol-3-yl)methyl]dimethylamine

Database IDs

• MDL Number: MFCD08234941
• PubChem SID: 164304149
• PubChem CID: 594939

CALCULATED PROPERTIES

• Acid pKa: 16.20437
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3995892
• LogD (pH = 7.4): 0.13558142
• Log P: 1.8557333
• Molar Refractivity: 62.1504 cm^3
• Polarizability: 25.155605 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.987

Product Information

• Purity: 95%