2-(4-methyl-1-propyl-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 277591
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: n1(cc(c2c1cccc2C)CCN)CCC
• Canonical SMILES: CCCn1cc(c2c1cccc2C)CCN
• InChI: InChI=1S/C14H20N2/c1-3-9-16-10-12(7-8-15)14-11(2)5-4-6-13(14)16/h4-6,10H,3,7-9,15H2,1-2H3
• InChIKey: HABYLKPDGSDQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-propyl-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methyl-1-propylindol-3-yl)ethanamine
• Synonyms: 2-(4-methyl-1-propyl-1H-indol-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD19686468
• PubChem SID: 164333501
• PubChem CID: 54594675

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.096289165
• LogD (pH = 7.4): 0.84666324
• Log P: 3.1028652
• Molar Refractivity: 69.5834 cm^3
• Polarizability: 27.987806 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.446

Product Information

• Purity: 95%