(butan-2-yl)[3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl]amine

• ChemBase ID: 311813
• Molecular Formular: C16H25NO2
• Molecular Mass: 263.3752
• Monoisotopic Mass: 263.18852905
• SMILES: c12c(ccc(c1)OCC(CNC(CC)C)O)CCC2
• Canonical SMILES: CCC(NCC(COc1ccc2c(c1)CCC2)O)C
• InChI: InChI=1S/C16H25NO2/c1-3-12(2)17-10-15(18)11-19-16-8-7-13-5-4-6-14(13)9-16/h7-9,12,15,17-18H,3-6,10-11H2,1-2H3
• InChIKey: HAOWVIDVMXHSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl]amine
• IUPAC Traditional name: [3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl](sec-butyl)amine
• Synonyms: 1-(sec-butylamino)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol

Database IDs

• CAS Number: 792182-08-2
• MDL Number: MFCD05863713

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08271684
• LogD (pH = 7.4): 0.76421094
• Log P: 3.124427
• Molar Refractivity: 77.7807 cm^3
• Polarizability: 30.686186 Å^3
• Polar Surface Area: 41.49 Å^2