(2-methyl-1H-indol-3-yl)methanamine hydrochloride

• ChemBase ID: 55559
• Molecular Formular: C10H13ClN2
• Molecular Mass: 196.67662
• Monoisotopic Mass: 196.07672611
• SMILES: c1(c([nH]c2c1cccc2)C)CN.Cl
• Canonical SMILES: NCc1c(C)[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C10H12N2.ClH/c1-7-9(6-11)8-4-2-3-5-10(8)12-7;/h2-5,12H,6,11H2,1H3;1H
• InChIKey: OSZQKVPKTUTEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-1H-indol-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (2-methyl-1H-indol-3-yl)methanamine hydrochloride
• Synonyms: [(2-Methyl-1H-indol-3-yl)methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD18071392
• PubChem SID: 162060322
• PubChem CID: 56773621

CALCULATED PROPERTIES

• Acid pKa: 16.188864
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.6098194
• LogD (pH = 7.4): -0.86705947
• Log P: 1.3973376
• Molar Refractivity: 50.7676 cm^3
• Polarizability: 20.76899 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false