3-[4-(1,3-dioxolan-2-yl)oxan-4-yl]propan-1-amine

• ChemBase ID: 279504
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C1(C2(CCCN)CCOCC2)OCCO1
• Canonical SMILES: NCCCC1(CCOCC1)C1OCCO1
• InChI: InChI=1S/C11H21NO3/c12-5-1-2-11(3-6-13-7-4-11)10-14-8-9-15-10/h10H,1-9,12H2
• InChIKey: DJTIHWKRYPQMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1,3-dioxolan-2-yl)oxan-4-yl]propan-1-amine
• IUPAC Traditional name: 3-[4-(1,3-dioxolan-2-yl)oxan-4-yl]propan-1-amine
• Synonyms: 3-[4-(1,3-dioxolan-2-yl)oxan-4-yl]propan-1-amine

Database IDs

• MDL Number: MFCD20441555
• PubChem SID: 164335414
• PubChem CID: 54595305

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.2264776
• Log P: 0.37729168
• Molar Refractivity: 57.3044 cm^3
• Polarizability: 23.150295 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6466818

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.257

Product Information

• Purity: 95%