N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethylidene]hydroxylamine

• ChemBase ID: 79487
• Molecular Formular: C17H25NO
• Molecular Mass: 259.3865
• Monoisotopic Mass: 259.19361443
• SMILES: N(=C(\c1c2c(cc(c1)C(C)(C)C)C(C)(C)CC2)/C)/O
• Canonical SMILES: O/N=C(/c1cc(cc2c1CCC2(C)C)C(C)(C)C)\C
• InChI: InChI=1S/C17H25NO/c1-11(18-19)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10,19H,7-8H2,1-6H3
• InChIKey: GXCYRUOTOFUODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylidene]hydroxylamine
• Synonyms: 1-[6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl]ethan-1-one oxime

Database IDs

• CAS Number: 175136-27-3
• MDL Number: MFCD00173891
• PubChem SID: 162044250
• PubChem CID: 5708549

CALCULATED PROPERTIES

• Acid pKa: 9.479641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.677973
• LogD (pH = 7.4): 4.6765685
• Log P: 4.680181
• Molar Refractivity: 80.8533 cm^3
• Polarizability: 31.04635 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true