2-(5-chloro-1-methyl-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 18618
• Molecular Formular: C11H13ClN2
• Molecular Mass: 208.68732
• Monoisotopic Mass: 208.07672611
• SMILES: n1(c2c(c(c1)CCN)cc(cc2)Cl)C
• Canonical SMILES: NCCc1cn(c2c1cc(Cl)cc2)C
• InChI: InChI=1S/C11H13ClN2/c1-14-7-8(4-5-13)10-6-9(12)2-3-11(10)14/h2-3,6-7H,4-5,13H2,1H3
• InChIKey: UUCUKWNPBAJYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1-methyl-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-chloro-1-methylindol-3-yl)ethanamine
• Synonyms: 2-(5-Chloro-1-methyl-1H-indol-3-yl)-ethylamine

Database IDs

• MDL Number: MFCD02683923
• PubChem SID: 160981925
• PubChem CID: 6487610

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6919741
• LogD (pH = 7.4): 0.06412127
• Log P: 2.3141582
• Molar Refractivity: 60.0744 cm^3
• Polarizability: 24.30733 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false