(1-ethyl-1H-indol-3-yl)methanamine

• ChemBase ID: 118122
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: n1(cc(c2c1cccc2)CN)CC
• Canonical SMILES: NCc1cn(c2c1cccc2)CC
• InChI: InChI=1S/C11H14N2/c1-2-13-8-9(7-12)10-5-3-4-6-11(10)13/h3-6,8H,2,7,12H2,1H3
• InChIKey: SPDDNLHZSJKVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-1H-indol-3-yl)methanamine
• IUPAC Traditional name: (1-ethylindol-3-yl)methanamine
• Synonyms: [(1-Ethyl-1H-indol-3-yl)methyl]amine

Database IDs

• MDL Number: MFCD09723109
• PubChem SID: 162089876
• PubChem CID: 20109883

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2276902
• LogD (pH = 7.4): -0.46927416
• Log P: 1.7782602
• Molar Refractivity: 55.2632 cm^3
• Polarizability: 22.613363 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.259

Product Information

• Purity: 95+%