2-(4,7-dimethyl-1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 184120
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: [nH]1c2c(c(c1)CCN)c(ccc2C)C.Cl
• Canonical SMILES: Cc1ccc(c2c1c(CCN)c[nH]2)C.Cl
• InChI: InChI=1S/C12H16N2.ClH/c1-8-3-4-9(2)12-11(8)10(5-6-13)7-14-12;/h3-4,7,14H,5-6,13H2,1-2H3;1H
• InChIKey: NIGYGQRFPRILFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,7-dimethyl-1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4,7-dimethyl-1H-indol-3-yl)ethanamine hydrochloride

Database IDs

• PubChem SID: 164240030
• PubChem CID: 18702258

CALCULATED PROPERTIES

• Acid pKa: 17.873358
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.49462354
• LogD (pH = 7.4): 0.23812738
• Log P: 2.5132802
• Molar Refractivity: 60.4553 cm^3
• Polarizability: 24.298273 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds