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

• ChemBase ID: 310355
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: c1(c2c([nH]c1)ccc(c2)C)CNC
• Canonical SMILES: CNCc1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C11H14N2/c1-8-3-4-11-10(5-8)9(6-12-2)7-13-11/h3-5,7,12-13H,6H2,1-2H3
• InChIKey: OEIGHBKPEYKJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-methyl-1H-indol-3-yl)methyl]amine
• IUPAC Traditional name: methyl[(5-methyl-1H-indol-3-yl)methyl]amine
• Synonyms: METHYL-(5-METHYL-1H-INDOL-3-YLMETHYL)-AMINE; N-methyl-1-(5-methyl-1H-indol-3-yl)methanamine

Database IDs

• CAS Number: 915922-67-7
• MDL Number: MFCD08060060

CALCULATED PROPERTIES

• Polar Surface Area: 27.82 Å^2
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0684325
• LogD (pH = 7.4): -0.27699238
• Log P: 2.143778
• Molar Refractivity: 55.4337 cm^3
• Polarizability: 22.616026 Å^3
• Acid pKa: 16.237734
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%