2-({bicyclo[2.2.1]hept-5-en-2-ylmethyl}amino)ethan-1-ol

• ChemBase ID: 16811
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: C12C(CC(C1)C=C2)CNCCO
• Canonical SMILES: OCCNCC1CC2CC1C=C2
• InChI: InChI=1S/C10H17NO/c12-4-3-11-7-10-6-8-1-2-9(10)5-8/h1-2,8-12H,3-7H2
• InChIKey: VVQJETZGBWTNJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({bicyclo[2.2.1]hept-5-en-2-ylmethyl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({bicyclo[2.2.1]hept-5-en-2-ylmethyl}amino)ethanol
• Synonyms: 2-[(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-amino]-ethanol

Database IDs

• MDL Number: MFCD06589802
• PubChem SID: 160980118
• PubChem CID: 3154449

CALCULATED PROPERTIES

• Acid pKa: 15.60226
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6926653
• LogD (pH = 7.4): -2.1455474
• Log P: 0.5351248
• Molar Refractivity: 50.5413 cm^3
• Polarizability: 19.598059 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false