3,3-dimethyl-2,3-dihydro-1H-indole hydrochloride

• ChemBase ID: 237519
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: N1c2c(C(C1)(C)C)cccc2.Cl
• Canonical SMILES: CC1(C)CNc2c1cccc2.Cl
• InChI: InChI=1S/C10H13N.ClH/c1-10(2)7-11-9-6-4-3-5-8(9)10;/h3-6,11H,7H2,1-2H3;1H
• InChIKey: DVOOAKFGCWGZHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2,3-dihydro-1H-indole hydrochloride
• IUPAC Traditional name: 3,3-dimethyl-1,2-dihydroindole hydrochloride
• Synonyms: 3,3-dimethyl-2,3-dihydro-1H-indole hydrochloride

Database IDs

• MDL Number: MFCD22369971
• PubChem SID: 164293429
• PubChem CID: 67424594

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.19087
• LogD (pH = 7.4): 2.2283862
• Log P: 2.2288861
• Molar Refractivity: 48.4311 cm^3
• Polarizability: 18.056686 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.814

Product Information

• Purity: 95%