[4-(2-methoxyphenyl)oxan-4-yl]methanamine

• ChemBase ID: 76975
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: O1CCC(c2ccccc2OC)(CC1)CN
• Canonical SMILES: NCC1(CCOCC1)c1ccccc1OC
• InChI: InChI=1S/C13H19NO2/c1-15-12-5-3-2-4-11(12)13(10-14)6-8-16-9-7-13/h2-5H,6-10,14H2,1H3
• InChIKey: YVEFLGKUJCGDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 927998-28-5
• MDL Number: MFCD09261732
• PubChem SID: 162041874
• PubChem CID: 16641710

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8273104
• LogD (pH = 7.4): -0.8148302
• Log P: 1.1504616
• Molar Refractivity: 64.1686 cm^3
• Polarizability: 25.3064 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

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%