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

• ChemBase ID: 29675
• Molecular Formular: C22H29NO3
• Molecular Mass: 355.47056
• Monoisotopic Mass: 355.21474379
• SMILES: N(c1cc(OCC2OCCC2)ccc1)Cc1ccc(OC(CC)C)cc1
• Canonical SMILES: CCC(Oc1ccc(cc1)CNc1cccc(c1)OCC1CCCO1)C
• InChI: InChI=1S/C22H29NO3/c1-3-17(2)26-20-11-9-18(10-12-20)15-23-19-6-4-7-21(14-19)25-16-22-8-5-13-24-22/h4,6-7,9-12,14,17,22-23H,3,5,8,13,15-16H2,1-2H3
• InChIKey: RNCOUJHRLPXTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(butan-2-yloxy)phenyl]methyl}-3-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: 3-(oxolan-2-ylmethoxy)-N-{[4-(sec-butoxy)phenyl]methyl}aniline
• Synonyms: N-[4-(sec-Butoxy)benzyl]-3-(tetrahydro-2-furanylmethoxy)aniline

Database IDs

• MDL Number: MFCD10688264
• PubChem SID: 160992982
• PubChem CID: 46736361

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.565649
• LogD (pH = 7.4): 4.569598
• Log P: 4.5696487
• Molar Refractivity: 105.7369 cm^3
• Polarizability: 40.796978 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false