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

• ChemBase ID: 277607
• Molecular Formular: C12H15ClN2
• Molecular Mass: 222.7139
• Monoisotopic Mass: 222.09237617
• SMILES: n1(c2c(c(c1)CCN)ccc(c2)Cl)CC
• Canonical SMILES: NCCc1cn(c2c1ccc(c2)Cl)CC
• InChI: InChI=1S/C12H15ClN2/c1-2-15-8-9(5-6-14)11-4-3-10(13)7-12(11)15/h3-4,7-8H,2,5-6,14H2,1H3
• InChIKey: ZNNXUFQTKZRPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686481
• PubChem SID: 164333517
• PubChem CID: 54594687

CALCULATED PROPERTIES

• Log P: 2.6709661
• Molar Refractivity: 64.823 cm^3
• Polarizability: 26.15538 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3353973
• LogD (pH = 7.4): 0.41772816

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.173

Product Information

• Purity: 95%