[2-(4-tert-butylphenoxy)ethyl](heptyl)amine

• ChemBase ID: 29032
• Molecular Formular: C19H33NO
• Molecular Mass: 291.47142
• Monoisotopic Mass: 291.25621468
• SMILES: C(c1ccc(cc1)OCCNCCCCCCC)(C)(C)C
• Canonical SMILES: CCCCCCCNCCOc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H33NO/c1-5-6-7-8-9-14-20-15-16-21-18-12-10-17(11-13-18)19(2,3)4/h10-13,20H,5-9,14-16H2,1-4H3
• InChIKey: YLDAGJAADMGYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-tert-butylphenoxy)ethyl](heptyl)amine
• IUPAC Traditional name: [2-(4-tert-butylphenoxy)ethyl](heptyl)amine
• Synonyms: N-{2-[4-(tert-Butyl)phenoxy]ethyl}-1-heptanamine

Database IDs

• MDL Number: MFCD10687680
• PubChem SID: 160992339
• PubChem CID: 46736204

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4520373
• LogD (pH = 7.4): 3.3501039
• Log P: 5.6538324
• Molar Refractivity: 91.5881 cm^3
• Polarizability: 36.45314 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false