4-fluoro-2-{[methyl(oxan-4-ylmethyl)amino]methyl}aniline

• ChemBase ID: 49205
• Molecular Formular: C14H21FN2O
• Molecular Mass: 252.3277432
• Monoisotopic Mass: 252.16379152
• SMILES: c1(CN(CC2CCOCC2)C)c(ccc(c1)F)N
• Canonical SMILES: CN(Cc1cc(F)ccc1N)CC1CCOCC1
• InChI: InChI=1S/C14H21FN2O/c1-17(9-11-4-6-18-7-5-11)10-12-8-13(15)2-3-14(12)16/h2-3,8,11H,4-7,9-10,16H2,1H3
• InChIKey: UCBDTACTVXNBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-{[methyl(oxan-4-ylmethyl)amino]methyl}aniline
• IUPAC Traditional name: 4-fluoro-2-{[methyl(oxan-4-ylmethyl)amino]methyl}aniline
• Synonyms: 4-Fluoro-2-{[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}aniline

Database IDs

• MDL Number: MFCD13562336
• PubChem SID: 162053968
• PubChem CID: 53410110

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6107159
• LogD (pH = 7.4): -0.08248425
• Log P: 1.6502054
• Molar Refractivity: 72.811 cm^3
• Polarizability: 27.340769 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false