1-(5-chloro-1H-indol-3-yl)propan-2-amine hydrochloride

• ChemBase ID: 55477
• Molecular Formular: C11H14Cl2N2
• Molecular Mass: 245.14826
• Monoisotopic Mass: 244.05340382
• SMILES: c1(ccc2[nH]cc(c2c1)CC(N)C)Cl.Cl
• Canonical SMILES: CC(Cc1c[nH]c2c1cc(Cl)cc2)N.Cl
• InChI: InChI=1S/C11H13ClN2.ClH/c1-7(13)4-8-6-14-11-3-2-9(12)5-10(8)11;/h2-3,5-7,14H,4,13H2,1H3;1H
• InChIKey: ZPKPOALZYQCCES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-1H-indol-3-yl)propan-2-amine hydrochloride
• IUPAC Traditional name: 1-(5-chloro-1H-indol-3-yl)propan-2-amine hydrochloride
• Synonyms: [2-(5-Chloro-1H-indol-3-yl)-1-methylethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD01719197
• PubChem SID: 162060240
• PubChem CID: 518485

CALCULATED PROPERTIES

• Acid pKa: 17.023348
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.5099127
• LogD (pH = 7.4): 0.07607304
• Log P: 2.5070572
• Molar Refractivity: 59.5965 cm^3
• Polarizability: 24.390884 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