[(6-chloro-1H-indol-3-yl)methyl]diethylamine

• ChemBase ID: 164187
• Molecular Formular: C13H17ClN2
• Molecular Mass: 236.74048
• Monoisotopic Mass: 236.10802623
• SMILES: c1c(cc2c(c1)c(c[nH]2)CN(CC)CC)Cl
• Canonical SMILES: CCN(Cc1c[nH]c2c1ccc(c2)Cl)CC
• InChI: InChI=1S/C13H17ClN2/c1-3-16(4-2)9-10-8-15-13-7-11(14)5-6-12(10)13/h5-8,15H,3-4,9H2,1-2H3
• InChIKey: OZDCLJGGANGRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-chloro-1H-indol-3-yl)methyl]diethylamine
• IUPAC Traditional name: [(6-chloro-1H-indol-3-yl)methyl]diethylamine
• Synonyms: 6-Chloro-N,N-diethyl-1H-indole-3-methanamine; 6-Chloro-3-diethylaminomethyl-indole

Database IDs

• CAS Number: 63353-00-4
• PubChem SID: 162258322
• PubChem CID: 29975880

CALCULATED PROPERTIES

• Acid pKa: 15.6023445
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.10639359
• LogD (pH = 7.4): 0.9615808
• Log P: 3.3310652
• Molar Refractivity: 69.9892 cm^3
• Polarizability: 28.164227 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Powder