3-methyl-2,3-dihydro-1H-inden-1-amine hydrochloride

• ChemBase ID: 269464
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: c12c(C(CC1N)C)cccc2.Cl
• Canonical SMILES: NC1CC(c2c1cccc2)C.Cl
• InChI: InChI=1S/C10H13N.ClH/c1-7-6-10(11)9-5-3-2-4-8(7)9;/h2-5,7,10H,6,11H2,1H3;1H
• InChIKey: NPBVMGHWHOCXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,3-dihydro-1H-inden-1-amine hydrochloride
• IUPAC Traditional name: 3-methyl-2,3-dihydro-1H-inden-1-amine hydrochloride
• Synonyms: 3-methyl-2,3-dihydro-1H-inden-1-amine hydrochloride

Database IDs

• MDL Number: MFCD16990640
• PubChem SID: 164325374
• PubChem CID: 50988192

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0764066
• LogD (pH = 7.4): -0.32717744
• Log P: 1.9302576
• Molar Refractivity: 46.6608 cm^3
• Polarizability: 18.45995 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 2.027

Product Information

• Purity: 95%