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

• ChemBase ID: 23974
• Molecular Formular: C10H18ClNO
• Molecular Mass: 203.70902
• Monoisotopic Mass: 203.10769188
• SMILES: C1=CC2CC1C(C2)CNCCO.Cl
• Canonical SMILES: OCCNCC1CC2CC1C=C2.Cl
• InChI: InChI=1S/C10H17NO.ClH/c12-4-3-11-7-10-6-8-1-2-9(10)5-8;/h1-2,8-12H,3-7H2;1H
• InChIKey: ROXJOXNWWPDRTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997569
• PubChem SID: 160987281
• PubChem CID: 46735906

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