[(5-chloro-1H-indol-2-yl)methyl](methyl)amine

• ChemBase ID: 15596
• Molecular Formular: C10H11ClN2
• Molecular Mass: 194.66074
• Monoisotopic Mass: 194.06107604
• SMILES: [nH]1c(cc2c1ccc(c2)Cl)CNC
• Canonical SMILES: CNCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C10H11ClN2/c1-12-6-9-5-7-4-8(11)2-3-10(7)13-9/h2-5,12-13H,6H2,1H3
• InChIKey: RKYNDIWOXRAAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-1H-indol-2-yl)methyl](methyl)amine
• IUPAC Traditional name: [(5-chloro-1H-indol-2-yl)methyl](methyl)amine
• Synonyms: [(5-Chloro-1H-indol-2-yl)methyl]-methylamine

Database IDs

• MDL Number: MFCD05181972
• PubChem SID: 160978903
• PubChem CID: 23004681

CALCULATED PROPERTIES

• Acid pKa: 15.551259
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.98711336
• LogD (pH = 7.4): 0.24369468
• Log P: 2.1544025
• Molar Refractivity: 55.0748 cm^3
• Polarizability: 22.623066 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false