(1H-indol-3-ylmethyl)[(2-methoxyphenyl)methyl]amine

• ChemBase ID: 12582
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: N(Cc1c(cccc1)OC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccccc1CNCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N2O/c1-20-17-9-5-2-6-13(17)10-18-11-14-12-19-16-8-4-3-7-15(14)16/h2-9,12,18-19H,10-11H2,1H3
• InChIKey: VMSZEVXBSPOKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-3-ylmethyl)[(2-methoxyphenyl)methyl]amine
• IUPAC Traditional name: (1H-indol-3-ylmethyl)[(2-methoxyphenyl)methyl]amine
• Synonyms: (1H-Indol-3-ylmethyl)-(2-methoxy-benzyl)-amine; (1H-indol-3-ylmethyl)(2-methoxybenzyl)amine

Database IDs

• CAS Number: 625409-25-8
• MDL Number: MFCD01135668
• PubChem SID: 160975889
• PubChem CID: 2063798

CALCULATED PROPERTIES

• Acid pKa: 15.97582
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.27086294
• LogD (pH = 7.4): 1.8689967
• Log P: 3.1971586
• Molar Refractivity: 81.4683 cm^3
• Polarizability: 32.94572 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