1-(7-methyl-1H-indol-3-yl)propan-2-amine

• ChemBase ID: 18584
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: [nH]1c2c(c(c1)CC(N)C)cccc2C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2C)N
• InChI: InChI=1S/C12H16N2/c1-8-4-3-5-11-10(6-9(2)13)7-14-12(8)11/h3-5,7,9,14H,6,13H2,1-2H3
• InChIKey: ISJMGGZLKGIAFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methyl-1H-indol-3-yl)propan-2-amine
• IUPAC Traditional name: 1-(7-methyl-1H-indol-3-yl)propan-2-amine
• Synonyms: 1-Methyl-2-(7-methyl-1H-indol-3-yl)-ethylamine

Database IDs

• MDL Number: MFCD06662243
• PubChem SID: 160981891
• PubChem CID: 6486609

CALCULATED PROPERTIES

• Acid pKa: 17.458817
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.6013632
• LogD (pH = 7.4): -0.031826526
• Log P: 2.4164338
• Molar Refractivity: 59.8329 cm^3
• Polarizability: 24.382153 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false