4-(1,3-dioxolan-2-yl)-4-ethylhexan-1-amine

• ChemBase ID: 274451
• Molecular Formular: C11H23NO2
• Molecular Mass: 201.30582
• Monoisotopic Mass: 201.17287898
• SMILES: C1(C(CC)(CC)CCCN)OCCO1
• Canonical SMILES: NCCCC(C1OCCO1)(CC)CC
• InChI: InChI=1S/C11H23NO2/c1-3-11(4-2,6-5-7-12)10-13-8-9-14-10/h10H,3-9,12H2,1-2H3
• InChIKey: OILIDFRKGLNAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dioxolan-2-yl)-4-ethylhexan-1-amine
• IUPAC Traditional name: 4-(1,3-dioxolan-2-yl)-4-ethylhexan-1-amine
• Synonyms: 4-(1,3-dioxolan-2-yl)-4-ethylhexan-1-amine

Database IDs

• MDL Number: MFCD18838816
• PubChem SID: 164330361
• PubChem CID: 10679589

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93502825
• LogD (pH = 7.4): -0.5148244
• Log P: 2.0889454
• Molar Refractivity: 56.9571 cm^3
• Polarizability: 23.170424 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.977

Product Information

• Purity: 95%