N-[2-(3-methylphenoxy)propyl]-2-(propan-2-yl)aniline

• ChemBase ID: 29434
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: c1(c(NCC(Oc2cc(ccc2)C)C)cccc1)C(C)C
• Canonical SMILES: CC(Oc1cccc(c1)C)CNc1ccccc1C(C)C
• InChI: InChI=1S/C19H25NO/c1-14(2)18-10-5-6-11-19(18)20-13-16(4)21-17-9-7-8-15(3)12-17/h5-12,14,16,20H,13H2,1-4H3
• InChIKey: AZMSJNXOJGDQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methylphenoxy)propyl]-2-(propan-2-yl)aniline
• IUPAC Traditional name: 2-isopropyl-N-[2-(3-methylphenoxy)propyl]aniline
• Synonyms: 2-Isopropyl-N-[2-(3-methylphenoxy)propyl]aniline

Database IDs

• MDL Number: MFCD10688035
• PubChem SID: 160992741
• PubChem CID: 46736295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.25279
• LogD (pH = 7.4): 5.264922
• Log P: 5.265079
• Molar Refractivity: 90.4548 cm^3
• Polarizability: 34.52889 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