(2H-1,3-benzodioxol-5-ylmethyl)[2-(1H-indol-3-yl)ethyl]amine

• ChemBase ID: 310925
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1cc2c(OCO2)cc1
• Canonical SMILES: C(Cc1c[nH]c2c1cccc2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O2/c1-2-4-16-15(3-1)14(11-20-16)7-8-19-10-13-5-6-17-18(9-13)22-12-21-17/h1-6,9,11,19-20H,7-8,10,12H2
• InChIKey: QQMXLTVFXLYHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[2-(1H-indol-3-yl)ethyl]amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[2-(1H-indol-3-yl)ethyl]amine
• Synonyms: (1,3-benzodioxol-5-ylmethyl)[2-(1H-indol-3-yl)ethyl]amine

Database IDs

• CAS Number: 51918-89-9
• MDL Number: MFCD01135965

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.063649274
• LogD (pH = 7.4): 0.95007634
• Log P: 3.2667243
• Molar Refractivity: 85.527 cm^3
• Polarizability: 34.594593 Å^3
• Polar Surface Area: 46.28 Å^2