2-butoxy-N-[2-(2-methylphenoxy)butyl]aniline

• ChemBase ID: 29570
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: c1(OC(CNc2c(OCCCC)cccc2)CC)c(C)cccc1
• Canonical SMILES: CCCCOc1ccccc1NCC(Oc1ccccc1C)CC
• InChI: InChI=1S/C21H29NO2/c1-4-6-15-23-21-14-10-8-12-19(21)22-16-18(5-2)24-20-13-9-7-11-17(20)3/h7-14,18,22H,4-6,15-16H2,1-3H3
• InChIKey: RPOYZGPEKMONOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-N-[2-(2-methylphenoxy)butyl]aniline
• IUPAC Traditional name: 2-butoxy-N-[2-(2-methylphenoxy)butyl]aniline
• Synonyms: 2-Butoxy-N-[2-(2-methylphenoxy)butyl]aniline

Database IDs

• MDL Number: MFCD10688165
• PubChem SID: 160992877
• PubChem CID: 46736322

CALCULATED PROPERTIES

• Acid pKa: 18.98997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.663865
• LogD (pH = 7.4): 5.7082243
• Log P: 5.7088203
• Molar Refractivity: 101.1248 cm^3
• Polarizability: 38.9442 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false