[4-(3,4-dimethoxyphenyl)oxan-4-yl]methanamine

• ChemBase ID: 113384
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: c1(cc(c(cc1)OC)OC)C1(CN)CCOCC1
• Canonical SMILES: NCC1(CCOCC1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C14H21NO3/c1-16-12-4-3-11(9-13(12)17-2)14(10-15)5-7-18-8-6-14/h3-4,9H,5-8,10,15H2,1-2H3
• InChIKey: XKGLKVXUDBRVKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,4-dimethoxyphenyl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(3,4-dimethoxyphenyl)oxan-4-yl]methanamine
• Synonyms: {[4-(3,4-Dimethoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}amine hydrochloride

Database IDs

• MDL Number: MFCD01654152
• PubChem SID: 162097983
• PubChem CID: 793321

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9932034
• LogD (pH = 7.4): -1.0390848
• Log P: 0.9927903
• Molar Refractivity: 70.6318 cm^3
• Polarizability: 27.82226 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.09874

Product Information

• Purity: 95+%
• Salt Data: HCl