[2-(4-tert-butylphenoxy)propyl](oxolan-2-ylmethyl)amine

• ChemBase ID: 29059
• Molecular Formular: C18H29NO2
• Molecular Mass: 291.42836
• Monoisotopic Mass: 291.21982917
• SMILES: C(c1ccc(OC(CNCC2OCCC2)C)cc1)(C)(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(C)(C)C)CNCC1CCCO1
• InChI: InChI=1S/C18H29NO2/c1-14(12-19-13-17-6-5-11-20-17)21-16-9-7-15(8-10-16)18(2,3)4/h7-10,14,17,19H,5-6,11-13H2,1-4H3
• InChIKey: SEYDLTAVGGJHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-tert-butylphenoxy)propyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [2-(4-tert-butylphenoxy)propyl](oxolan-2-ylmethyl)amine
• Synonyms: N-{2-[4-(tert-Butyl)phenoxy]propyl}-N-(tetrahydro-2-furanylmethyl)amine

Database IDs

• MDL Number: MFCD10687698
• PubChem SID: 160992366
• PubChem CID: 46736213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69964266
• LogD (pH = 7.4): 1.9634993
• Log P: 3.8313916
• Molar Refractivity: 86.585 cm^3
• Polarizability: 34.527664 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false