N-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-amine hydrochloride

• ChemBase ID: 260326
• Molecular Formular: C17H20ClN
• Molecular Mass: 273.8004
• Monoisotopic Mass: 273.12842733
• SMILES: c12C(NCc3ccc(cc3)C)CCc1cccc2.Cl
• Canonical SMILES: Cc1ccc(cc1)CNC1CCc2c1cccc2.Cl
• InChI: InChI=1S/C17H19N.ClH/c1-13-6-8-14(9-7-13)12-18-17-11-10-15-4-2-3-5-16(15)17;/h2-9,17-18H,10-12H2,1H3;1H
• InChIKey: RVEIRNWKBDRYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-amine hydrochloride
• IUPAC Traditional name: N-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-amine hydrochloride
• Synonyms: N-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12197173
• PubChem SID: 164316236
• PubChem CID: 45791549

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1778433
• LogD (pH = 7.4): 2.4281635
• Log P: 4.3137136
• Molar Refractivity: 76.5406 cm^3
• Polarizability: 29.868177 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 3.581

Product Information

• Purity: 95%