(1H-indol-6-ylmethyl)(2-methoxyethyl)amine

• ChemBase ID: 55296
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: c12[nH]ccc1ccc(c2)CNCCOC
• Canonical SMILES: COCCNCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C12H16N2O/c1-15-7-6-13-9-10-2-3-11-4-5-14-12(11)8-10/h2-5,8,13-14H,6-7,9H2,1H3
• InChIKey: NABHNMYWKPFGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-6-ylmethyl)(2-methoxyethyl)amine
• IUPAC Traditional name: (1H-indol-6-ylmethyl)(2-methoxyethyl)amine
• Synonyms: N-(1H-Indol-6-ylmethyl)-2-methoxyethanamine oxalate (2:1)

Database IDs

• MDL Number: MFCD13857438
• PubChem SID: 162060059
• PubChem CID: 22139220

CALCULATED PROPERTIES

• Acid pKa: 16.347237
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5064211
• LogD (pH = 7.4): -0.13067122
• Log P: 1.5833812
• Molar Refractivity: 61.436 cm^3
• Polarizability: 25.168379 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false