N-[2-(2,5-dimethylphenoxy)propyl]-3-(2-methylpropoxy)aniline

• ChemBase ID: 29424
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: c1(OC(CNc2cc(OCC(C)C)ccc2)C)c(ccc(c1)C)C
• Canonical SMILES: CC(COc1cccc(c1)NCC(Oc1cc(C)ccc1C)C)C
• InChI: InChI=1S/C21H29NO2/c1-15(2)14-23-20-8-6-7-19(12-20)22-13-18(5)24-21-11-16(3)9-10-17(21)4/h6-12,15,18,22H,13-14H2,1-5H3
• InChIKey: RBLIQAWYXKXIOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenoxy)propyl]-3-(2-methylpropoxy)aniline
• IUPAC Traditional name: N-[2-(2,5-dimethylphenoxy)propyl]-3-(2-methylpropoxy)aniline
• Synonyms: N-[2-(2,5-Dimethylphenoxy)propyl]-3-isobutoxyaniline

Database IDs

• MDL Number: MFCD10688025
• PubChem SID: 160992731
• PubChem CID: 46736291

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6128464
• LogD (pH = 7.4): 5.620031
• Log P: 5.6201234
• Molar Refractivity: 101.5126 cm^3
• Polarizability: 38.863438 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