N-(3-ethylphenyl)bicyclo[2.2.1]heptan-2-amine

• ChemBase ID: 284013
• Molecular Formular: C15H21N
• Molecular Mass: 215.33394
• Monoisotopic Mass: 215.16739968
• SMILES: C1(Nc2cc(ccc2)CC)C2CC(C1)CC2
• Canonical SMILES: CCc1cccc(c1)NC1CC2CC1CC2
• InChI: InChI=1S/C15H21N/c1-2-11-4-3-5-14(9-11)16-15-10-12-6-7-13(15)8-12/h3-5,9,12-13,15-16H,2,6-8,10H2,1H3
• InChIKey: PMVOQSYHJNMIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethylphenyl)bicyclo[2.2.1]heptan-2-amine
• IUPAC Traditional name: N-(3-ethylphenyl)bicyclo[2.2.1]heptan-2-amine
• Synonyms: N-(3-ethylphenyl)bicyclo[2.2.1]heptan-2-amine

Database IDs

• CAS Number: 1356677-43-4
• MDL Number: MFCD00002941
• PubChem SID: 180669544
• PubChem CID: 54595835

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.790122
• LogD (pH = 7.4): 3.944607
• Log P: 3.946982
• Molar Refractivity: 69.5252 cm^3
• Polarizability: 26.551277 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.975

Product Information

• Purity: 95%