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

• ChemBase ID: 262991
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1(ccc(OC(C)C)cc1)C(N)C.Cl
• Canonical SMILES: CC(Oc1ccc(cc1)C(N)C)C.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-8(2)13-11-6-4-10(5-7-11)9(3)12;/h4-9H,12H2,1-3H3;1H
• InChIKey: ZFAXPIYAUOLSGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195934
• PubChem SID: 164318901
• PubChem CID: 45792210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.87461734
• LogD (pH = 7.4): -0.11579272
• Log P: 2.131301
• Molar Refractivity: 54.5808 cm^3
• Polarizability: 21.758385 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%