3-methoxy-N,N-bis(propan-2-yl)aniline

• ChemBase ID: 291031
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: COc1cc(N(C(C)C)C(C)C)ccc1
• Canonical SMILES: COc1cccc(c1)N(C(C)C)C(C)C
• InChI: InChI=1S/C13H21NO/c1-10(2)14(11(3)4)12-7-6-8-13(9-12)15-5/h6-11H,1-5H3
• InChIKey: INFATYDKHXGDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N,N-bis(propan-2-yl)aniline
• IUPAC Traditional name: N,N-diisopropyl-3-methoxyaniline
• Synonyms: N,N-Diisopropyl-3-methoxyaniline

Database IDs

• CAS Number: 7000-87-5
• PubChem SID: 180676562
• PubChem CID: 14897131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.400132
• LogD (pH = 7.4): 3.4694252
• Log P: 3.4703844
• Molar Refractivity: 65.2846 cm^3
• Polarizability: 25.055105 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%