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

• ChemBase ID: 258179
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(c(OC(C)C)cccc1)C(N)CC
• Canonical SMILES: CCC(c1ccccc1OC(C)C)N
• InChI: InChI=1S/C12H19NO/c1-4-11(13)10-7-5-6-8-12(10)14-9(2)3/h5-9,11H,4,13H2,1-3H3
• InChIKey: XTHVEYUDDDARPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09739297
• PubChem SID: 164314089
• PubChem CID: 16792489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.30193028
• LogD (pH = 7.4): 0.83214265
• Log P: 2.6538234
• Molar Refractivity: 59.1048 cm^3
• Polarizability: 23.605017 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.689

Product Information

• Purity: 95%