2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 30079
• Molecular Formular: C16H15ClN2
• Molecular Mass: 270.7567
• Monoisotopic Mass: 270.09237617
• SMILES: c1(c[nH]c2c1cccc2)C(c1c(Cl)cccc1)CN
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)c1ccccc1Cl
• InChI: InChI=1S/C16H15ClN2/c17-15-7-3-1-5-11(15)13(9-18)14-10-19-16-8-4-2-6-12(14)16/h1-8,10,13,19H,9,18H2
• InChIKey: DWOFRWCQQMUIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethanamine
• Synonyms: 2-(2-Chloro-phenyl)-2-(1H-indol-3-yl)-ethylamine; 2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethanamine

Database IDs

• MDL Number: MFCD04614721
• PubChem SID: 160993386
• PubChem CID: 3795475

CALCULATED PROPERTIES

• Acid pKa: 16.555182
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.59401524
• LogD (pH = 7.4): 1.4694498
• Log P: 3.589259
• Molar Refractivity: 79.7443 cm^3
• Polarizability: 32.177433 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.574

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%