3-[(oxan-2-ylmethoxy)methyl]aniline

• ChemBase ID: 259948
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: O1C(COCc2cc(N)ccc2)CCCC1
• Canonical SMILES: Nc1cccc(c1)COCC1CCCCO1
• InChI: InChI=1S/C13H19NO2/c14-12-5-3-4-11(8-12)9-15-10-13-6-1-2-7-16-13/h3-5,8,13H,1-2,6-7,9-10,14H2
• InChIKey: XHUFKKHHDLIONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxan-2-ylmethoxy)methyl]aniline
• IUPAC Traditional name: 3-[(oxan-2-ylmethoxy)methyl]aniline
• Synonyms: 3-[(oxan-2-ylmethoxy)methyl]aniline

Database IDs

• MDL Number: MFCD09812649
• PubChem SID: 164315858
• PubChem CID: 18070089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8640747
• LogD (pH = 7.4): 1.8830074
• Log P: 1.8832543
• Molar Refractivity: 65.1812 cm^3
• Polarizability: 25.00845 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.641

Product Information

• Purity: 95%