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

• ChemBase ID: 277595
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: n1(c2c(c(c1)CCN)cc(cc2)C)CC
• Canonical SMILES: NCCc1cn(c2c1cc(C)cc2)CC
• InChI: InChI=1S/C13H18N2/c1-3-15-9-11(6-7-14)12-8-10(2)4-5-13(12)15/h4-5,8-9H,3,6-7,14H2,1-2H3
• InChIKey: LBBRKNWOLVIWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686471
• PubChem SID: 164333505
• PubChem CID: 54594678

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.42706606
• LogD (pH = 7.4): 0.31234476
• Log P: 2.5803428
• Molar Refractivity: 65.0594 cm^3
• Polarizability: 26.140512 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.917

Product Information

• Purity: 95%