[(1R*,2S)-1-(benzylamino)-2,3-dihydro-1H-inden-2-yl]methanol

• ChemBase ID: 806295
• Molecular Formular: C17H19NO
• Molecular Mass: 253.33886
• Monoisotopic Mass: 253.14666423
• SMILES: C(O)[C@@H]1[C@@H](c2c(C1)cccc2)NCc1ccccc1
• Canonical SMILES: OC[C@H]1Cc2c([C@H]1NCc1ccccc1)cccc2
• InChI: InChI=1S/C17H19NO/c19-12-15-10-14-8-4-5-9-16(14)17(15)18-11-13-6-2-1-3-7-13/h1-9,15,17-19H,10-12H2/t15-,17+/m1/s1
• InChIKey: HCVGWUBTJZNXET-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R*,2S)-1-(benzylamino)-2,3-dihydro-1H-inden-2-yl]methanol
• IUPAC Traditional name: [(1R*,2S)-1-(benzylamino)-2,3-dihydro-1H-inden-2-yl]methanol
• Synonyms: (CIS-1-BENZYLAMINO-INDAN-2-YL)-METHANOL

Database IDs

• CAS Number: 683754-91-8

CALCULATED PROPERTIES

• Acid pKa: 15.400145
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26308545
• LogD (pH = 7.4): 1.2157463
• Log P: 2.770143
• Molar Refractivity: 77.8009 cm^3
• Polarizability: 30.510643 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%