5-N-(2-methoxyethyl)-5-N-methylpyridine-2,5-diamine

• ChemBase ID: 239041
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1c(N)ccc(c1)N(CCOC)C
• Canonical SMILES: COCCN(c1ccc(nc1)N)C
• InChI: InChI=1S/C9H15N3O/c1-12(5-6-13-2)8-3-4-9(10)11-7-8/h3-4,7H,5-6H2,1-2H3,(H2,10,11)
• InChIKey: HHJDARBBDLVPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-N-(2-methoxyethyl)-5-N-methylpyridine-2,5-diamine
• IUPAC Traditional name: 5-N-(2-methoxyethyl)-5-N-methylpyridine-2,5-diamine
• Synonyms: 5-N-(2-methoxyethyl)-5-N-methylpyridine-2,5-diamine

Database IDs

• MDL Number: MFCD14664444
• PubChem SID: 164294951
• PubChem CID: 61427416

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5640888
• LogD (pH = 7.4): 0.47270283
• Log P: 0.5821733
• Molar Refractivity: 54.3871 cm^3
• Polarizability: 19.767221 Å^3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.054

Product Information

• Purity: 95%