3-(oxolan-2-ylmethoxy)-N-{2-[4-(propan-2-yl)phenoxy]propyl}aniline

• ChemBase ID: 29670
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: c1(ccc(OC(CNc2cc(OCC3OCCC3)ccc2)C)cc1)C(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(C)C)CNc1cccc(c1)OCC1CCCO1
• InChI: InChI=1S/C23H31NO3/c1-17(2)19-9-11-21(12-10-19)27-18(3)15-24-20-6-4-7-22(14-20)26-16-23-8-5-13-25-23/h4,6-7,9-12,14,17-18,23-24H,5,8,13,15-16H2,1-3H3
• InChIKey: OZCRGGPSQZMBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-ylmethoxy)-N-{2-[4-(propan-2-yl)phenoxy]propyl}aniline
• IUPAC Traditional name: N-[2-(4-isopropylphenoxy)propyl]-3-(oxolan-2-ylmethoxy)aniline
• Synonyms: N-[2-(4-Isopropylphenoxy)propyl]-3-(tetrahydro-2-furanylmethoxy)aniline

Database IDs

• MDL Number: MFCD10688259
• PubChem SID: 160992977
• PubChem CID: 46736356

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.005358
• LogD (pH = 7.4): 5.012484
• Log P: 5.0125756
• Molar Refractivity: 110.1315 cm^3
• Polarizability: 42.56543 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false