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

• ChemBase ID: 15861
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: c1c(n(c2c1cccc2)CCN)C
• Canonical SMILES: NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C11H14N2/c1-9-8-10-4-2-3-5-11(10)13(9)7-6-12/h2-5,8H,6-7,12H2,1H3
• InChIKey: PZTWBKQLMZMJDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-indol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-methylindol-1-yl)ethanamine
• Synonyms: [2-(2-Methyl-1H-indol-1-yl)ethyl]amine; 2-(2-methyl-1H-indol-1-yl)ethanamine

Database IDs

• CAS Number: 883535-89-5
• MDL Number: MFCD04440779
• PubChem SID: 160979168
• PubChem CID: 2049534

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3053523
• LogD (pH = 7.4): -0.5182621
• Log P: 1.6982614
• Molar Refractivity: 55.1407 cm^3
• Polarizability: 22.531288 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.045

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%