[2-(diethylamino)ethyl][2-(2,5-dimethylphenoxy)propyl]amine

• ChemBase ID: 28813
• Molecular Formular: C17H30N2O
• Molecular Mass: 278.4329
• Monoisotopic Mass: 278.23581359
• SMILES: c1(OC(CNCCN(CC)CC)C)c(ccc(c1)C)C
• Canonical SMILES: CCN(CCNCC(Oc1cc(C)ccc1C)C)CC
• InChI: InChI=1S/C17H30N2O/c1-6-19(7-2)11-10-18-13-16(5)20-17-12-14(3)8-9-15(17)4/h8-9,12,16,18H,6-7,10-11,13H2,1-5H3
• InChIKey: XFFDBPXJHRLHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(diethylamino)ethyl][2-(2,5-dimethylphenoxy)propyl]amine
• IUPAC Traditional name: [2-(diethylamino)ethyl][2-(2,5-dimethylphenoxy)propyl]amine
• Synonyms: N1-[2-(2,5-dimethylphenoxy)propyl]-N2,N2-diethyl-1,2-ethanediamine

Database IDs

• MDL Number: MFCD10687522
• PubChem SID: 160992120
• PubChem CID: 46736143

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09145689
• LogD (pH = 7.4): 1.468673
• Log P: 3.6268494
• Molar Refractivity: 87.2631 cm^3
• Polarizability: 34.202656 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false