3-[4-(propan-2-yloxy)phenyl]propan-1-amine

• ChemBase ID: 262208
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: O(c1ccc(cc1)CCCN)C(C)C
• Canonical SMILES: NCCCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C12H19NO/c1-10(2)14-12-7-5-11(6-8-12)4-3-9-13/h5-8,10H,3-4,9,13H2,1-2H3
• InChIKey: FEJNJJIKMCMMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yloxy)phenyl]propan-1-amine
• IUPAC Traditional name: 3-(4-isopropoxyphenyl)propan-1-amine
• Synonyms: 3-[4-(propan-2-yloxy)phenyl]propan-1-amine

Database IDs

• MDL Number: MFCD09034628
• PubChem SID: 164318118
• PubChem CID: 17608823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.57203364
• LogD (pH = 7.4): -0.049576547
• Log P: 2.4479558
• Molar Refractivity: 59.518 cm^3
• Polarizability: 23.528425 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.569

Product Information

• Purity: 95%