5,5-dimethyl-1,2,2a,3,4,5-hexahydroacenaphthylen-1-amine

• ChemBase ID: 247332
• Molecular Formular: C14H19N
• Molecular Mass: 201.30736
• Monoisotopic Mass: 201.15174961
• SMILES: c12C3CC(c1cccc2C(CC3)(C)C)N
• Canonical SMILES: NC1CC2c3c1cccc3C(CC2)(C)C
• InChI: InChI=1S/C14H19N/c1-14(2)7-6-9-8-12(15)10-4-3-5-11(14)13(9)10/h3-5,9,12H,6-8,15H2,1-2H3
• InChIKey: DHDVHLFYSOPDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-1,2,2a,3,4,5-hexahydroacenaphthylen-1-amine
• IUPAC Traditional name: 5,5-dimethyl-2,2a,3,4-tetrahydro-1H-acenaphthylen-1-amine
• Synonyms: 5,5-dimethyl-1,2,2a,3,4,5-hexahydroacenaphthylen-1-amine

Database IDs

• MDL Number: MFCD18892196
• PubChem SID: 164303242
• PubChem CID: 63821190

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.0041464986
• LogD (pH = 7.4): 0.74312264
• Log P: 3.0115879
• Molar Refractivity: 63.5245 cm^3
• Polarizability: 25.019537 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.489

Product Information

• Purity: 95%