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

• ChemBase ID: 58105
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: c1ccc2[nH]c(c(c2c1)C)CNC
• Canonical SMILES: CNCc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C11H14N2/c1-8-9-5-3-4-6-10(9)13-11(8)7-12-2/h3-6,12-13H,7H2,1-2H3
• InChIKey: LLEMUFNSHIFWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC Traditional name: methyl[(3-methyl-1H-indol-2-yl)methyl]amine
• Synonyms: N-Methyl-1-(3-methyl-1H-indol-2-yl)methanamine

Database IDs

• CAS Number: 894852-67-6
• MDL Number: MFCD05181743
• PubChem SID: 162062868
• PubChem CID: 26722512

CALCULATED PROPERTIES

• Acid pKa: 16.771784
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0885106
• LogD (pH = 7.4): 0.10152519
• Log P: 2.063779
• Molar Refractivity: 55.3112 cm^3
• Polarizability: 22.617294 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false