methyl[(5-methyl-1H-indol-2-yl)methyl]amine

• ChemBase ID: 15598
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: [nH]1c(cc2c1ccc(c2)C)CNC
• Canonical SMILES: CNCc1cc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C11H14N2/c1-8-3-4-11-9(5-8)6-10(13-11)7-12-2/h3-6,12-13H,7H2,1-2H3
• InChIKey: CXKIZRJIBLXHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-methyl-1H-indol-2-yl)methyl]amine
• IUPAC Traditional name: methyl[(5-methyl-1H-indol-2-yl)methyl]amine
• Synonyms: N-Methyl-1-(5-methyl-1H-indol-2-yl)-methanamine

Database IDs

• CAS Number: 883538-47-4
• MDL Number: MFCD05181815
• PubChem SID: 160978905
• PubChem CID: 23004682

CALCULATED PROPERTIES

• Acid pKa: 15.927793
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0820969
• LogD (pH = 7.4): 0.13280568
• Log P: 2.063779
• Molar Refractivity: 55.3112 cm^3
• Polarizability: 22.616201 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