2-(2,3-dihydro-1H-isoindol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 263641
• Molecular Formular: C10H16Cl2N2
• Molecular Mass: 235.15344
• Monoisotopic Mass: 234.06905388
• SMILES: N1(Cc2c(C1)cccc2)CCN.Cl.Cl
• Canonical SMILES: NCCN1Cc2c(C1)cccc2.Cl.Cl
• InChI: InChI=1S/C10H14N2.2ClH/c11-5-6-12-7-9-3-1-2-4-10(9)8-12;;/h1-4H,5-8,11H2;2*1H
• InChIKey: CVLGKVMEWCLNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-isoindol-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(1,3-dihydroisoindol-2-yl)ethanamine dihydrochloride
• Synonyms: 2-(2,3-dihydro-1H-isoindol-2-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD13196141
• PubChem SID: 164319551
• PubChem CID: 45792390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6928153
• LogD (pH = 7.4): -1.1034304
• Log P: 0.86888605
• Molar Refractivity: 51.1051 cm^3
• Polarizability: 20.054188 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.984

Product Information

• Purity: 95%