2-[(propan-2-yloxy)methyl]aniline

• ChemBase ID: 237505
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(c(N)cccc1)COC(C)C
• Canonical SMILES: CC(OCc1ccccc1N)C
• InChI: InChI=1S/C10H15NO/c1-8(2)12-7-9-5-3-4-6-10(9)11/h3-6,8H,7,11H2,1-2H3
• InChIKey: NWLXOUMRSQOKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yloxy)methyl]aniline
• IUPAC Traditional name: 2-(isopropoxymethyl)aniline
• Synonyms: 2-[(propan-2-yloxy)methyl]aniline

Database IDs

• MDL Number: MFCD09805878
• PubChem SID: 164293415
• PubChem CID: 18069831

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7881111
• LogD (pH = 7.4): 1.7934116
• Log P: 1.7934796
• Molar Refractivity: 51.4929 cm^3
• Polarizability: 19.530867 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.361

Product Information

• Purity: 95%