2-(5-methyl-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 104357
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: Cc1cc2c([nH]cc2CCN)cc1
• Canonical SMILES: NCCc1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
• InChIKey: PYOUAIQXJALPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-methyl-1H-indol-3-yl)ethanamine
• Synonyms: 5-METHYLTRYPTAMINE

Database IDs

• CAS Number: 55795-89-6
• PubChem SID: 162091043
• PubChem CID: 15760

CALCULATED PROPERTIES

• Acid pKa: 17.40123
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0077838
• LogD (pH = 7.4): -0.27150404
• Log P: 1.9998589
• Molar Refractivity: 55.4141 cm^3
• Polarizability: 22.534512 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02155677

Hydrochloride Crystalline