1-(4-aminobutoxy)-2,4-bis(2-methylbutan-2-yl)benzene

• ChemBase ID: 288716
• Molecular Formular: C20H35NO
• Molecular Mass: 305.498
• Monoisotopic Mass: 305.27186475
• SMILES: NCCCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC
• Canonical SMILES: NCCCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C
• InChI: InChI=1S/C20H35NO/c1-7-19(3,4)16-11-12-18(22-14-10-9-13-21)17(15-16)20(5,6)8-2/h11-12,15H,7-10,13-14,21H2,1-6H3
• InChIKey: OZYOAOYHMMDTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
• IUPAC Traditional name: 1-(4-aminobutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
• Synonyms: 4-(2,4-Di-tert-pentylphenoxy)butan-1-amine

Database IDs

• CAS Number: 51959-14-9
• MDL Number: MFCD00038526
• PubChem SID: 180674247
• PubChem CID: 104033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5512278
• LogD (pH = 7.4): 2.972545
• Log P: 5.575163
• Molar Refractivity: 96.5148 cm^3
• Polarizability: 38.217445 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%