4-(butan-2-yloxy)-N-[2-(2,5-dimethylphenoxy)propyl]aniline

• ChemBase ID: 28732
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: c1(OC(CNc2ccc(OC(CC)C)cc2)C)c(ccc(c1)C)C
• Canonical SMILES: CCC(Oc1ccc(cc1)NCC(Oc1cc(C)ccc1C)C)C
• InChI: InChI=1S/C21H29NO2/c1-6-17(4)23-20-11-9-19(10-12-20)22-14-18(5)24-21-13-15(2)7-8-16(21)3/h7-13,17-18,22H,6,14H2,1-5H3
• InChIKey: QXSFDLSXXFLQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yloxy)-N-[2-(2,5-dimethylphenoxy)propyl]aniline
• IUPAC Traditional name: N-[2-(2,5-dimethylphenoxy)propyl]-4-(sec-butoxy)aniline
• Synonyms: N-[4-(sec-Butoxy)phenyl]-N-[2-(2,5-dimethylphenoxy)propyl]amine

Database IDs

• MDL Number: MFCD10687451
• PubChem SID: 160992039
• PubChem CID: 46736110

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.499061
• LogD (pH = 7.4): 5.6690607
• Log P: 5.6717253
• Molar Refractivity: 101.4598 cm^3
• Polarizability: 38.86208 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false