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

• ChemBase ID: 261974
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: O(c1ccc(cc1)CCCN)C(C)C.Cl
• Canonical SMILES: NCCCc1ccc(cc1)OC(C)C.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-10(2)14-12-7-5-11(6-8-12)4-3-9-13;/h5-8,10H,3-4,9,13H2,1-2H3;1H
• InChIKey: WQGLWQOFSIUKLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913041
• PubChem SID: 164317884
• PubChem CID: 45791945

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%