2-(6-methoxy-1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 119414
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: [nH]1c2c(c(c1)CCN)ccc(c2)OC.Cl
• Canonical SMILES: NCCc1c[nH]c2c1ccc(c2)OC.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9;/h2-3,6-7,13H,4-5,12H2,1H3;1H
• InChIKey: ANTAOYZCCFNXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(6-methoxy-1H-indol-3-yl)ethanamine hydrochloride
• Synonyms: 2-(6-methoxy-1H-indol-3-yl)ethanamine hydrochloride

Database IDs

• PubChem SID: 162108062
• PubChem CID: 2827487

CALCULATED PROPERTIES

• Acid pKa: 17.080763
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6782118
• LogD (pH = 7.4): -0.93309003
• Log P: 1.3287662
• Molar Refractivity: 56.8361 cm^3
• Polarizability: 23.224804 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds