2,5-dimethyl-N-{2-[4-(propan-2-yl)phenoxy]propyl}aniline

• ChemBase ID: 28948
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: c1(NCC(Oc2ccc(cc2)C(C)C)C)c(ccc(c1)C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(C)C)CNc1cc(C)ccc1C
• InChI: InChI=1S/C20H27NO/c1-14(2)18-8-10-19(11-9-18)22-17(5)13-21-20-12-15(3)6-7-16(20)4/h6-12,14,17,21H,13H2,1-5H3
• InChIKey: VAHXVKDRUNFGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-{2-[4-(propan-2-yl)phenoxy]propyl}aniline
• IUPAC Traditional name: N-[2-(4-isopropylphenoxy)propyl]-2,5-dimethylaniline
• Synonyms: N-[2-(4-Isopropylphenoxy)propyl]-2,5-dimethylaniline

Database IDs

• MDL Number: MFCD10687618
• PubChem SID: 160992255
• PubChem CID: 46736182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.757132
• LogD (pH = 7.4): 5.778225
• Log P: 5.7785006
• Molar Refractivity: 95.496 cm^3
• Polarizability: 36.293877 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false