(1,4-dioxan-2-ylmethyl)(ethyl)amine

• ChemBase ID: 24793
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: O1C(COCC1)CNCC
• Canonical SMILES: CCNCC1COCCO1
• InChI: InChI=1S/C7H15NO2/c1-2-8-5-7-6-9-3-4-10-7/h7-8H,2-6H2,1H3
• InChIKey: CLHCIYHDEXJKHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-dioxan-2-ylmethyl)(ethyl)amine
• IUPAC Traditional name: (1,4-dioxan-2-ylmethyl)(ethyl)amine
• Synonyms: N-(1,4-Dioxan-2-ylmethyl)-N-ethylamine

Database IDs

• MDL Number: MFCD09971811
• PubChem SID: 160988100
• PubChem CID: 15422769

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2382526
• LogD (pH = 7.4): -2.2952445
• Log P: -0.041779406
• Molar Refractivity: 39.2302 cm^3
• Polarizability: 15.811754 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false