1-{bicyclo[4.2.0]octa-1,3,5-trien-7-yl}ethan-1-amine

• ChemBase ID: 248494
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: C1(c2c(C1)cccc2)C(N)C
• Canonical SMILES: CC(C1Cc2c1cccc2)N
• InChI: InChI=1S/C10H13N/c1-7(11)10-6-8-4-2-3-5-9(8)10/h2-5,7,10H,6,11H2,1H3
• InChIKey: DPONYGSKPPXYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{bicyclo[4.2.0]octa-1,3,5-trien-7-yl}ethan-1-amine
• IUPAC Traditional name: 1-{bicyclo[4.2.0]octa-1,3,5-trien-7-yl}ethanamine
• Synonyms: 1-{bicyclo[4.2.0]octa-1(6),2,4-trien-7-yl}ethan-1-amine

Database IDs

• MDL Number: MFCD19210096
• PubChem SID: 164304404
• PubChem CID: 55288707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2450039
• LogD (pH = 7.4): -0.7083407
• Log P: 1.7743502
• Molar Refractivity: 46.8148 cm^3
• Polarizability: 18.380636 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.687

Product Information

• Purity: 95%