2-(1H-indol-3-yl)(2H4)ethan-1-amine hydrochloride

• ChemBase ID: 179360
• Molecular Formular: C10H13ClN2
• Molecular Mass: 196.67662
• Monoisotopic Mass: 196.07672611
• SMILES: Cl.c1ccc2c(c1)c(c[nH]2)CCN
• Canonical SMILES: NCCc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C10H12N2.ClH/c11-6-5-8-7-12-10-4-2-1-3-9(8)10;/h1-4,7,12H,5-6,11H2;1H
• InChIKey: KDFBGNBTTMPNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)(^2H₄)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(1H-indol-3-yl)(^2H₄)ethanamine hydrochloride
• Synonyms: 1H-Indole-3-ethanamine-d4 Hydrochloride; 3-(2-Aminoethyl-d4)indole Hydrochloride; 2-(1H-Indol-3-yl)ethan-1-amine-d4 Hydrochloride; 2-(1H-Indol-3-yl)ethanamine-d4 Hydrochloride; 2-(1H-Indol-3-yl)ethylamine-d4 Hydrochloride; 2-(3-Indolyl)ethylamine-d4 Hydrochloride; 3-(2-Aminoethyl)-1H-indole-d4 Hydrochloride; 3-(2-Aminoethyl)indole-d4 Hydrochloride; 3-Indoleethanamine-d4 Hydrochloride; 3-Indoleethylamine Hydrochloride; Tryptamine-d4 Hydrochloride

Database IDs

• CAS Number: 340257-60-5
• PubChem SID: 164235270
• PubChem CID: 12238688

CALCULATED PROPERTIES

• Acid pKa: 17.170311
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.5201834
• LogD (pH = 7.4): -0.7703921
• Log P: 1.4864374
• Molar Refractivity: 50.3729 cm^3
• Polarizability: 20.857777 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T894602

Labelled Tryptamine (T894600). Occurs in plants.