N-methyl-4-[(pyrrolidin-1-yl)methyl]oxan-4-amine

• ChemBase ID: 799850
• Molecular Formular: C11H22N2O
• Molecular Mass: 198.30518
• Monoisotopic Mass: 198.17321333
• SMILES: N(C1(CCOCC1)CN1CCCC1)C
• Canonical SMILES: CNC1(CCOCC1)CN1CCCC1
• InChI: InChI=1S/C11H22N2O/c1-12-11(4-8-14-9-5-11)10-13-6-2-3-7-13/h12H,2-10H2,1H3
• InChIKey: QJDWQVFHADGEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[(pyrrolidin-1-yl)methyl]oxan-4-amine
• IUPAC Traditional name: N-methyl-4-(pyrrolidin-1-ylmethyl)oxan-4-amine
• Synonyms: Methyl-(4-pyrrolidin-1-ylmethyl-tetrahydro-pyran-4-yl)-amine

Database IDs

• CAS Number: 885951-12-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.24044
• LogD (pH = 7.4): -3.008901
• Log P: 0.116518326
• Molar Refractivity: 58.6186 cm^3
• Polarizability: 23.27968 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%