[4-(4-methoxyphenyl)oxan-4-yl]methanamine

• ChemBase ID: 118435
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C1(c2ccc(cc2)OC)(CN)CCOCC1
• Canonical SMILES: NCC1(CCOCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C13H19NO2/c1-15-12-4-2-11(3-5-12)13(10-14)6-8-16-9-7-13/h2-5H,6-10,14H2,1H3
• InChIKey: CICNVPXSEFWGBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methoxyphenyl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(4-methoxyphenyl)oxan-4-yl]methanamine
• Synonyms: {[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}amine; (4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl)methanamine; [4-(4-methoxyphenyl)oxan-4-yl]methanamine

Database IDs

• CAS Number: 440087-51-4
• MDL Number: MFCD03447533
• PubChem SID: 162099212
• PubChem CID: 931713

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.837573
• LogD (pH = 7.4): -0.8994706
• Log P: 1.1504616
• Molar Refractivity: 64.1686 cm^3
• Polarizability: 25.304829 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.43
• Hydrophobicity(logP): 1.064

Product Information

• Purity: 95%; 95+%; 98%