N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-3-(propan-2-yloxy)aniline

• ChemBase ID: 28727
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: c1c(OC(C)C)cccc1NCc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: CC(Oc1cccc(c1)NCc1ccc(cc1)OCC1CCCO1)C
• InChI: InChI=1S/C21H27NO3/c1-16(2)25-20-6-3-5-18(13-20)22-14-17-8-10-19(11-9-17)24-15-21-7-4-12-23-21/h3,5-6,8-11,13,16,21-22H,4,7,12,14-15H2,1-2H3
• InChIKey: YPVVMACSZXICJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-3-(propan-2-yloxy)aniline
• IUPAC Traditional name: 3-isopropoxy-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}aniline
• Synonyms: 3-Isopropoxy-N-[4-(tetrahydro-2-furanylmethoxy)-benzyl]aniline

Database IDs

• MDL Number: MFCD10687446
• PubChem SID: 160992034
• PubChem CID: 46736105

CALCULATED PROPERTIES

• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.043132
• LogD (pH = 7.4): 4.047076
• Log P: 4.047127
• Molar Refractivity: 101.2129 cm^3
• Polarizability: 38.953136 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false