{bicyclo[2.2.1]hept-5-en-2-ylmethyl}(oxolan-2-ylmethyl)amine

• ChemBase ID: 14876
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: C1(C2CC(C1)C=C2)CNCC1CCCO1
• Canonical SMILES: C1COC(C1)CNCC1CC2CC1C=C2
• InChI: InChI=1S/C13H21NO/c1-2-13(15-5-1)9-14-8-12-7-10-3-4-11(12)6-10/h3-4,10-14H,1-2,5-9H2
• InChIKey: GKTMCVSDINGPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {bicyclo[2.2.1]hept-5-en-2-ylmethyl}(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: {bicyclo[2.2.1]hept-5-en-2-ylmethyl}(oxolan-2-ylmethyl)amine
• Synonyms: Bicyclo[2.2.1]hept-5-en-2-ylmethyl-(tetrahydro-furan-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD06411478
• PubChem SID: 160978183
• PubChem CID: 3156817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.587687
• LogD (pH = 7.4): -1.1290861
• Log P: 1.6438158
• Molar Refractivity: 62.5037 cm^3
• Polarizability: 24.471413 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false