(2,3,5-trimethyl-1H-indol-7-yl)methanamine

• ChemBase ID: 17796
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: c12c(c(c([nH]2)C)C)cc(cc1CN)C
• Canonical SMILES: NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C12H16N2/c1-7-4-10(6-13)12-11(5-7)8(2)9(3)14-12/h4-5,14H,6,13H2,1-3H3
• InChIKey: HZZZEHAXBWZLDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5-trimethyl-1H-indol-7-yl)methanamine
• IUPAC Traditional name: (2,3,5-trimethyl-1H-indol-7-yl)methanamine
• Synonyms: C-(2,3,5-Trimethyl-1H-indol-7-yl)-methylamine; (2,3,5-trimethyl-1H-indol-7-yl)methanamine

Database IDs

• MDL Number: MFCD07186553
• PubChem SID: 160981103
• PubChem CID: 6494649

CALCULATED PROPERTIES

• Acid pKa: 17.505362
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.57491904
• LogD (pH = 7.4): 0.26228043
• Log P: 2.4241803
• Molar Refractivity: 60.85 cm^3
• Polarizability: 24.293041 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.531

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%