[2-(4-methoxy-1H-indol-3-yl)ethyl]dimethylamine

• ChemBase ID: 125439
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: CN(C)CCc1c[nH]c2cccc(OC)c12
• Canonical SMILES: COc1cccc2c1c(CCN(C)C)c[nH]2
• InChI: InChI=1S/C13H18N2O/c1-15(2)8-7-10-9-14-11-5-4-6-12(16-3)13(10)11/h4-6,9,14H,7-8H2,1-3H3
• InChIKey: HFYHBTWTJDAYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxy-1H-indol-3-yl)ethyl]dimethylamine
• IUPAC Traditional name: 4-MeO-DMT
• Synonyms: 4-MeO-DMT

Database IDs

• CAS Number: 3965-97-7
• PubChem SID: 162219789
• PubChem CID: 12017578
• CHEMBL: 32029
• Chemspider ID: 23126449
• Wikipedia Title: 4-MeO-DMT

CALCULATED PROPERTIES

• Acid pKa: 17.44713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2474447
• LogD (pH = 7.4): 0.01648114
• Log P: 2.1443944
• Molar Refractivity: 66.9054 cm^3
• Polarizability: 26.923342 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true