(4-methoxyphenyl)(oxan-4-yl)methanamine hydrochloride

• ChemBase ID: 245974
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: C(c1ccc(cc1)OC)(C1CCOCC1)N.Cl
• Canonical SMILES: COc1ccc(cc1)C(C1CCOCC1)N.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-15-12-4-2-10(3-5-12)13(14)11-6-8-16-9-7-11;/h2-5,11,13H,6-9,14H2,1H3;1H
• InChIKey: BMDFOLZYCIGXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)(oxan-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (4-methoxyphenyl)(oxan-4-yl)methanamine hydrochloride
• Synonyms: (4-methoxyphenyl)(oxan-4-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD23144189
• PubChem SID: 164301884
• PubChem CID: 71757841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5870296
• LogD (pH = 7.4): -0.88271433
• Log P: 1.4228969
• Molar Refractivity: 63.9583 cm^3
• Polarizability: 25.382189 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.044

Product Information

• Purity: 95%