1,4-diazabicyclo[2.2.2]octan-2-ylmethanamine

• ChemBase ID: 241682
• Molecular Formular: C7H15N3
• Molecular Mass: 141.2141
• Monoisotopic Mass: 141.1265975
• SMILES: N12C(CN(CC1)CC2)CN
• Canonical SMILES: NCC1CN2CCN1CC2
• InChI: InChI=1S/C7H15N3/c8-5-7-6-9-1-3-10(7)4-2-9/h7H,1-6,8H2
• InChIKey: XFLLSEJNVPFMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazabicyclo[2.2.2]octan-2-ylmethanamine
• IUPAC Traditional name: 1,4-diazabicyclo[2.2.2]octan-2-ylmethanamine
• Synonyms: 1,4-diazabicyclo[2.2.2]octan-2-ylmethanamine

Database IDs

• MDL Number: MFCD18806183
• PubChem SID: 164297592
• PubChem CID: 15839451

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.0256295
• LogD (pH = 7.4): -3.3909507
• Log P: -0.8714526
• Molar Refractivity: 41.6892 cm^3
• Polarizability: 16.750427 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0080

Product Information

• Purity: 95%