2-(2-{2-[benzyl(methyl)amino]ethyl}-5-methyl-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 35253
• Molecular Formular: C21H27N3
• Molecular Mass: 321.45918
• Monoisotopic Mass: 321.22049788
• SMILES: c1([nH]c2c(c1CCN)cc(cc2)C)CCN(Cc1ccccc1)C
• Canonical SMILES: NCCc1c(CCN(Cc2ccccc2)C)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C21H27N3/c1-16-8-9-20-19(14-16)18(10-12-22)21(23-20)11-13-24(2)15-17-6-4-3-5-7-17/h3-9,14,23H,10-13,15,22H2,1-2H3
• InChIKey: PQHYZGPCXNVQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[benzyl(methyl)amino]ethyl}-5-methyl-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-{2-[benzyl(methyl)amino]ethyl}-5-methyl-1H-indol-3-yl)ethanamine
• Synonyms: 2-[3-(2-Aminoethyl)-5-methyl-1H-indol-2-yl]-N-benzyl-N-methylethanamine

Database IDs

• MDL Number: MFCD12027264
• PubChem SID: 160998560
• PubChem CID: 25219640

CALCULATED PROPERTIES

• Acid pKa: 17.237534
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7141998
• LogD (pH = 7.4): -0.60748243
• Log P: 3.6456895
• Molar Refractivity: 103.3123 cm^3
• Polarizability: 40.98969 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false