2-(6-methyl-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 266027
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: [nH]1c2c(c(c1)CCN)ccc(c2)C
• Canonical SMILES: NCCc1c[nH]c2c1ccc(c2)C
• InChI: InChI=1S/C11H14N2/c1-8-2-3-10-9(4-5-12)7-13-11(10)6-8/h2-3,6-7,13H,4-5,12H2,1H3
• InChIKey: GEVXFHYJXGYXJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methyl-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(6-methyl-1H-indol-3-yl)ethanamine
• Synonyms: 2-(6-methyl-1H-indol-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD08449656
• PubChem SID: 164321937
• PubChem CID: 190006

CALCULATED PROPERTIES

• Acid pKa: 17.365234
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.006992
• LogD (pH = 7.4): -0.26020074
• Log P: 1.9998589
• Molar Refractivity: 55.4141 cm^3
• Polarizability: 22.534245 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.922

Product Information

• Purity: 95%