[2-(diethylamino)ethyl][2-(3-methylphenoxy)butyl]amine

• ChemBase ID: 28814
• Molecular Formular: C17H30N2O
• Molecular Mass: 278.4329
• Monoisotopic Mass: 278.23581359
• SMILES: c1(OC(CNCCN(CC)CC)CC)cc(ccc1)C
• Canonical SMILES: CCC(Oc1cccc(c1)C)CNCCN(CC)CC
• InChI: InChI=1S/C17H30N2O/c1-5-16(14-18-11-12-19(6-2)7-3)20-17-10-8-9-15(4)13-17/h8-10,13,16,18H,5-7,11-12,14H2,1-4H3
• InChIKey: XIBFYOXAKSLRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(diethylamino)ethyl][2-(3-methylphenoxy)butyl]amine
• IUPAC Traditional name: [2-(diethylamino)ethyl][2-(3-methylphenoxy)butyl]amine
• Synonyms: N1,N1-diethyl-N2-[2-(3-methylphenoxy)butyl]-1,2-ethanediamine

Database IDs

• MDL Number: MFCD10687523
• PubChem SID: 160992121
• PubChem CID: 46736144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.096738756
• LogD (pH = 7.4): 1.465128
• Log P: 3.6359503
• Molar Refractivity: 86.7459 cm^3
• Polarizability: 34.282223 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false