(2,3-dimethyl-1H-indol-5-yl)methanamine

• ChemBase ID: 11431
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: [nH]1c(c(c2c1ccc(c2)CN)C)C
• Canonical SMILES: NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C11H14N2/c1-7-8(2)13-11-4-3-9(6-12)5-10(7)11/h3-5,13H,6,12H2,1-2H3
• InChIKey: FHUICSFKWZVPSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dimethyl-1H-indol-5-yl)methanamine
• IUPAC Traditional name: (2,3-dimethyl-1H-indol-5-yl)methanamine
• Synonyms: C-(2,3-Dimethyl-1H-indol-5-yl)-methylamine; (2,3-dimethyl-1H-indol-5-yl)methanamine; 1-(2,3-dimethyl-1H-indol-5-yl)methanamine

Database IDs

• CAS Number: 5054-94-4
• MDL Number: MFCD00509410
• PubChem SID: 160974738
• PubChem CID: 730046

CALCULATED PROPERTIES

• Acid pKa: 17.551016
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0672009
• LogD (pH = 7.4): -0.05595723
• Log P: 1.910759
• Molar Refractivity: 55.8088 cm^3
• Polarizability: 22.529886 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.032

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds