2-(2,3-dihydro-1H-indol-1-yl)propan-1-amine dihydrochloride

• ChemBase ID: 256097
• Molecular Formular: C11H18Cl2N2
• Molecular Mass: 249.18002
• Monoisotopic Mass: 248.08470395
• SMILES: N1(c2c(CC1)cccc2)C(CN)C.Cl.Cl
• Canonical SMILES: NCC(N1CCc2c1cccc2)C.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c1-9(8-12)13-7-6-10-4-2-3-5-11(10)13;;/h2-5,9H,6-8,12H2,1H3;2*1H
• InChIKey: FGQCHCBVBWTDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-1-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(2,3-dihydroindol-1-yl)propan-1-amine dihydrochloride
• Synonyms: 2-(2,3-dihydro-1H-indol-1-yl)propan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD10686755
• PubChem SID: 164312007
• PubChem CID: 43810612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2596387
• LogD (pH = 7.4): -0.43513727
• Log P: 1.7407694
• Molar Refractivity: 56.1648 cm^3
• Polarizability: 21.422825 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.125

Product Information

• Purity: 95%