2-(5-propyl-1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 203037
• Molecular Formular: C13H19ClN2
• Molecular Mass: 238.75636
• Monoisotopic Mass: 238.1236763
• SMILES: [nH]1cc(c2c1ccc(c2)CCC)CCN.Cl
• Canonical SMILES: CCCc1ccc2c(c1)c(CCN)c[nH]2.Cl
• InChI: InChI=1S/C13H18N2.ClH/c1-2-3-10-4-5-13-12(8-10)11(6-7-14)9-15-13;/h4-5,8-9,15H,2-3,6-7,14H2,1H3;1H
• InChIKey: KUEIZWQHGAGDST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-propyl-1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-propyl-1H-indol-3-yl)ethanamine hydrochloride

Database IDs

• PubChem SID: 164258947
• PubChem CID: 52993927

CALCULATED PROPERTIES

• Acid pKa: 17.372807
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.11852866
• LogD (pH = 7.4): 0.61933213
• Log P: 2.8889961
• Molar Refractivity: 64.6161 cm^3
• Polarizability: 26.226583 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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