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

• ChemBase ID: 258787
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(c(OC(C)C)cccc1)C(N)C
• Canonical SMILES: CC(Oc1ccccc1C(N)C)C
• InChI: InChI=1S/C11H17NO/c1-8(2)13-11-7-5-4-6-10(11)9(3)12/h4-9H,12H2,1-3H3
• InChIKey: OFGMBEPFKXAJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09732827
• PubChem SID: 164314697
• PubChem CID: 16786085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.81581
• LogD (pH = 7.4): 0.35642686
• Log P: 2.131301
• Molar Refractivity: 54.5808 cm^3
• Polarizability: 21.758654 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.16

Product Information

• Purity: 95%