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

• ChemBase ID: 259128
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: O(Cc1ccc(cc1)CN)C(C)C
• Canonical SMILES: NCc1ccc(cc1)COC(C)C
• InChI: InChI=1S/C11H17NO/c1-9(2)13-8-11-5-3-10(7-12)4-6-11/h3-6,9H,7-8,12H2,1-2H3
• InChIKey: ILTZJELFPWVQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(propan-2-yloxy)methyl]phenyl}methanamine
• IUPAC Traditional name: [4-(isopropoxymethyl)phenyl]methanamine
• Synonyms: {4-[(propan-2-yloxy)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD09809480
• PubChem SID: 164315038
• PubChem CID: 20119309

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2391123
• LogD (pH = 7.4): -0.29505774
• 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%