3-[1-(1,3-dioxolan-2-yl)cyclohexyl]propan-1-amine

• ChemBase ID: 278796
• Molecular Formular: C12H23NO2
• Molecular Mass: 213.31652
• Monoisotopic Mass: 213.17287898
• SMILES: C1(C2(CCCN)CCCCC2)OCCO1
• Canonical SMILES: NCCCC1(CCCCC1)C1OCCO1
• InChI: InChI=1S/C12H23NO2/c13-8-4-7-12(5-2-1-3-6-12)11-14-9-10-15-11/h11H,1-10,13H2
• InChIKey: BOMJITAMLAALOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,3-dioxolan-2-yl)cyclohexyl]propan-1-amine
• IUPAC Traditional name: 3-[1-(1,3-dioxolan-2-yl)cyclohexyl]propan-1-amine
• Synonyms: 3-[1-(1,3-dioxolan-2-yl)cyclohexyl]propan-1-amine

Database IDs

• MDL Number: MFCD00455314
• PubChem SID: 164334706
• PubChem CID: 10774960

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9541855
• LogD (pH = 7.4): -0.53398156
• Log P: 2.069788
• Molar Refractivity: 59.7559 cm^3
• Polarizability: 24.283567 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.142

Product Information

• Purity: 95%