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

• ChemBase ID: 243289
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: O(c1ccc(cc1)C)c1ccc(cc1)CCN.Cl
• Canonical SMILES: NCCc1ccc(cc1)Oc1ccc(cc1)C.Cl
• InChI: InChI=1S/C15H17NO.ClH/c1-12-2-6-14(7-3-12)17-15-8-4-13(5-9-15)10-11-16;/h2-9H,10-11,16H2,1H3;1H
• InChIKey: LMJZQHNZYXVKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578640
• PubChem SID: 164299199
• PubChem CID: 71757217

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3907979
• LogD (pH = 7.4): 1.085388
• Log P: 3.401384
• Molar Refractivity: 70.5684 cm^3
• Polarizability: 27.601885 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.03

Product Information

• Purity: 95%