methyl[(7-methyl-1H-indol-2-yl)methyl]amine

• ChemBase ID: 15600
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: [nH]1c(cc2c1c(ccc2)C)CNC
• Canonical SMILES: CNCc1cc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C11H14N2/c1-8-4-3-5-9-6-10(7-12-2)13-11(8)9/h3-6,12-13H,7H2,1-2H3
• InChIKey: RIOMCQNGTRFUPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(7-methyl-1H-indol-2-yl)methyl]amine
• IUPAC Traditional name: methyl[(7-methyl-1H-indol-2-yl)methyl]amine
• Synonyms: N-Methyl-1-(7-methyl-1H-indol-2-yl)-methanamine

Database IDs

• MDL Number: MFCD05181833
• PubChem SID: 160978907
• PubChem CID: 23004683

CALCULATED PROPERTIES

• Acid pKa: 16.023857
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0858395
• LogD (pH = 7.4): 0.11477736
• Log P: 2.063779
• Molar Refractivity: 55.3112 cm^3
• Polarizability: 22.617556 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