[4-(3,5-dimethylphenyl)oxan-4-yl]methanamine

• ChemBase ID: 31654
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: c1(C2(CN)CCOCC2)cc(cc(c1)C)C
• Canonical SMILES: NCC1(CCOCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C14H21NO/c1-11-7-12(2)9-13(8-11)14(10-15)3-5-16-6-4-14/h7-9H,3-6,10,15H2,1-2H3
• InChIKey: GYWKSOUNKYWXHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,5-dimethylphenyl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(3,5-dimethylphenyl)oxan-4-yl]methanamine
• Synonyms: C-[4-(3,5-Dimethyl-phenyl)-tetrahydro-pyran-4-yl]-methylamine

Database IDs

• MDL Number: MFCD08690190
• PubChem SID: 160994961
• PubChem CID: 18525387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.65147495
• LogD (pH = 7.4): 0.29911712
• Log P: 2.3349755
• Molar Refractivity: 67.7878 cm^3
• Polarizability: 26.3372 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false