[(5-methoxy-1H-indol-3-yl)methyl](2-methoxyethyl)amine

• ChemBase ID: 34243
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)CNCCOC
• Canonical SMILES: COCCNCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C13H18N2O2/c1-16-6-5-14-8-10-9-15-13-4-3-11(17-2)7-12(10)13/h3-4,7,9,14-15H,5-6,8H2,1-2H3
• InChIKey: ITPPSPYMRPRVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methoxy-1H-indol-3-yl)methyl](2-methoxyethyl)amine
• IUPAC Traditional name: [(5-methoxy-1H-indol-3-yl)methyl](2-methoxyethyl)amine
• Synonyms: N-(2-Methoxyethyl)-N-[(5-methoxy-1H-indol-3-yl)-methyl]amine

Database IDs

• MDL Number: MFCD11982917
• PubChem SID: 160997550
• PubChem CID: 25219442

CALCULATED PROPERTIES

• Acid pKa: 16.304516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7015586
• LogD (pH = 7.4): -0.42360824
• Log P: 1.4257098
• Molar Refractivity: 67.8992 cm^3
• Polarizability: 27.64865 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds