2-[4-(propan-2-yloxy)phenyl]ethan-1-amine

• ChemBase ID: 256713
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: O(c1ccc(cc1)CCN)C(C)C
• Canonical SMILES: NCCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C11H17NO/c1-9(2)13-11-5-3-10(4-6-11)7-8-12/h3-6,9H,7-8,12H2,1-2H3
• InChIKey: PNHKLHKLRYLHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yloxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-(4-isopropoxyphenyl)ethanamine
• Synonyms: 2-(4-isopropoxyphenyl)ethanamine

Database IDs

• CAS Number: 88655-02-1
• MDL Number: MFCD03444569
• PubChem SID: 164312623
• PubChem CID: 12224550

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0077953
• LogD (pH = 7.4): -0.32220584
• Log P: 2.0033872
• Molar Refractivity: 54.917 cm^3
• Polarizability: 21.6814 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.19

Product Information

• Purity: 95%