N-cyclohexyl-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 242680
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c12cc(NC3CCCCC3)ccc1OCO2
• Canonical SMILES: C1CCC(CC1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H17NO2/c1-2-4-10(5-3-1)14-11-6-7-12-13(8-11)16-9-15-12/h6-8,10,14H,1-5,9H2
• InChIKey: ZOOXQEMVSQUQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: N-cyclohexyl-2H-1,3-benzodioxol-5-amine
• Synonyms: N-cyclohexyl-2H-1,3-benzodioxol-5-amine

Database IDs

• MDL Number: MFCD00981084
• PubChem SID: 164298590
• PubChem CID: 792678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5380313
• LogD (pH = 7.4): 2.8623178
• Log P: 2.868528
• Molar Refractivity: 63.0329 cm^3
• Polarizability: 24.24933 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.766

Product Information

• Purity: 95%