{3-[(propan-2-yloxy)methyl]phenyl}methanamine

• ChemBase ID: 259043
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: O(Cc1cc(CN)ccc1)C(C)C
• Canonical SMILES: NCc1cccc(c1)COC(C)C
• InChI: InChI=1S/C11H17NO/c1-9(2)13-8-11-5-3-4-10(6-11)7-12/h3-6,9H,7-8,12H2,1-2H3
• InChIKey: PAGAOEPSWQTECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(propan-2-yloxy)methyl]phenyl}methanamine
• IUPAC Traditional name: [3-(isopropoxymethyl)phenyl]methanamine
• Synonyms: {3-[(propan-2-yloxy)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD09805148
• PubChem SID: 164314953
• PubChem CID: 18070722

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2366652
• LogD (pH = 7.4): -0.2737805
• Log P: 1.748174
• Molar Refractivity: 55.2659 cm^3
• Polarizability: 21.769882 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%