N-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 17315
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: C1(C2CCN(C1)CC2)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC1CN2CCC1CC2
• InChI: InChI=1S/C15H22N2O/c1-18-14-4-2-12(3-5-14)10-16-15-11-17-8-6-13(15)7-9-17/h2-5,13,15-16H,6-11H2,1H3
• InChIKey: UVRVRMDWJNKPEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: (1-Aza-bicyclo[2.2.2]oct-3-yl)-(4-methoxy-benzyl)-amine

Database IDs

• MDL Number: MFCD05740083
• PubChem SID: 160980622
• PubChem CID: 3160217

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3511791
• LogD (pH = 7.4): -0.4530165
• Log P: 1.7495724
• Molar Refractivity: 73.7395 cm^3
• Polarizability: 29.188326 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false