1-[(benzylamino)methyl]-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 242633
• Molecular Formular: C17H19NO
• Molecular Mass: 253.33886
• Monoisotopic Mass: 253.14666423
• SMILES: C1(c2c(CC1)cccc2)(O)CNCc1ccccc1
• Canonical SMILES: OC1(CNCc2ccccc2)CCc2c1cccc2
• InChI: InChI=1S/C17H19NO/c19-17(11-10-15-8-4-5-9-16(15)17)13-18-12-14-6-2-1-3-7-14/h1-9,18-19H,10-13H2
• InChIKey: WRJOWPQILQKSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzylamino)methyl]-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 1-[(benzylamino)methyl]-2,3-dihydroinden-1-ol
• Synonyms: 1-[(benzylamino)methyl]-2,3-dihydro-1H-inden-1-ol

Database IDs

• MDL Number: MFCD17123891
• PubChem SID: 164298543
• PubChem CID: 71757056

CALCULATED PROPERTIES

• Log P: 3.0339587
• Molar Refractivity: 77.6813 cm^3
• Polarizability: 30.508562 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.710065
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.12825175
• LogD (pH = 7.4): 1.019329

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 3.112

Product Information

• Purity: 95%