[(2-chlorophenyl)methyl][2-(1H-indol-3-yl)ethyl]amine

• ChemBase ID: 11271
• Molecular Formular: C17H17ClN2
• Molecular Mass: 284.78328
• Monoisotopic Mass: 284.10802623
• SMILES: c1cccc2c1[nH]cc2CCNCc1c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17ClN2/c18-16-7-3-1-5-14(16)11-19-10-9-13-12-20-17-8-4-2-6-15(13)17/h1-8,12,19-20H,9-11H2
• InChIKey: ZSEPJTGBFYRCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl][2-(1H-indol-3-yl)ethyl]amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl][2-(1H-indol-3-yl)ethyl]amine
• Synonyms: (2-Chloro-benzyl)-[2-(1H-indol-3-yl)-ethyl]-amine

Database IDs

• CAS Number: 155503-32-5
• MDL Number: MFCD02107011
• PubChem SID: 160974578
• PubChem CID: 472130

CALCULATED PROPERTIES

• Acid pKa: 17.167559
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1261377
• LogD (pH = 7.4): 2.4216506
• Log P: 4.2475357
• Molar Refractivity: 84.5649 cm^3
• Polarizability: 34.025974 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false