tert-butyl({2-[4-(propan-2-yl)phenoxy]ethyl})amine

• ChemBase ID: 28996
• Molecular Formular: C15H25NO
• Molecular Mass: 235.3651
• Monoisotopic Mass: 235.19361443
• SMILES: c1(ccc(cc1)OCCNC(C)(C)C)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)OCCNC(C)(C)C)C
• InChI: InChI=1S/C15H25NO/c1-12(2)13-6-8-14(9-7-13)17-11-10-16-15(3,4)5/h6-9,12,16H,10-11H2,1-5H3
• InChIKey: XDYCIDAKCNMUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl({2-[4-(propan-2-yl)phenoxy]ethyl})amine
• IUPAC Traditional name: tert-butyl[2-(4-isopropylphenoxy)ethyl]amine
• Synonyms: N-[2-(4-Isopropylphenoxy)ethyl]-2-methyl-2-propanamine

Database IDs

• MDL Number: MFCD10687653
• PubChem SID: 160992303
• PubChem CID: 28308161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5455346
• LogD (pH = 7.4): 1.4175733
• Log P: 3.75014
• Molar Refractivity: 73.242 cm^3
• Polarizability: 29.067324 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false