3-(5-methyl-1H-indol-3-yl)propan-1-amine

• ChemBase ID: 193733
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: [nH]1cc(c2c1ccc(c2)C)CCCN
• Canonical SMILES: Cc1cc2c(CCCN)c[nH]c2cc1
• InChI: InChI=1S/C12H16N2/c1-9-4-5-12-11(7-9)10(8-14-12)3-2-6-13/h4-5,7-8,14H,2-3,6,13H2,1H3
• InChIKey: KFESEJGQXUWYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-indol-3-yl)propan-1-amine
• IUPAC Traditional name: 3-(5-methyl-1H-indol-3-yl)propan-1-amine

Database IDs

• PubChem SID: 164249643
• PubChem CID: 1612238

CALCULATED PROPERTIES

• Acid pKa: 17.538776
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.5755609
• LogD (pH = 7.4): -0.053080633
• Log P: 2.4444275
• Molar Refractivity: 60.0151 cm^3
• Polarizability: 24.381468 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds