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

• ChemBase ID: 234102
• Molecular Formular: C16H14Cl2N2
• Molecular Mass: 305.20176
• Monoisotopic Mass: 304.05340382
• SMILES: c1(c[nH]c2c1cccc2)C(c1c(cc(cc1)Cl)Cl)CN
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H14Cl2N2/c17-10-5-6-11(15(18)7-10)13(8-19)14-9-20-16-4-2-1-3-12(14)16/h1-7,9,13,20H,8,19H2
• InChIKey: ZPKMAEIACURLLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04619581
• PubChem SID: 164290012
• PubChem CID: 3298744

CALCULATED PROPERTIES

• Acid pKa: 16.555296
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.19877
• LogD (pH = 7.4): 2.0808523
• Log P: 4.1933036
• Molar Refractivity: 84.5491 cm^3
• Polarizability: 33.990753 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 4.287

Product Information

• Purity: 95%