2-(4-chlorophenyl)-2-(1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 122109
• Molecular Formular: C16H15ClN2
• Molecular Mass: 270.7567
• Monoisotopic Mass: 270.09237617
• SMILES: c1(c[nH]c2c1cccc2)C(c1ccc(cc1)Cl)CN
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H15ClN2/c17-12-7-5-11(6-8-12)14(9-18)15-10-19-16-4-2-1-3-13(15)16/h1-8,10,14,19H,9,18H2
• InChIKey: VCXAETGEVHDYMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-(1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-(1H-indol-3-yl)ethanamine
• Synonyms: 2-(4-chlorophenyl)-2-(1H-indol-3-yl)ethanamine

Database IDs

• PubChem SID: 162216462
• PubChem CID: 16394798

CALCULATED PROPERTIES

• Acid pKa: 16.608252
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.5884607
• LogD (pH = 7.4): 1.4075453
• Log P: 3.589259
• Molar Refractivity: 79.7443 cm^3
• Polarizability: 32.173096 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true