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

• ChemBase ID: 120733
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: n1(c2c(cc1)c(ccc2)C)CCN
• Canonical SMILES: NCCn1ccc2c1cccc2C
• InChI: InChI=1S/C11H14N2/c1-9-3-2-4-11-10(9)5-7-13(11)8-6-12/h2-5,7H,6,8,12H2,1H3
• InChIKey: LIGRLRFLQBHYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215086
• PubChem CID: 39732343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.99151105
• LogD (pH = 7.4): -0.2046433
• Log P: 2.0121214
• Molar Refractivity: 55.0322 cm^3
• Polarizability: 22.532795 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true