(3-ethoxypropyl)[1-(pyridin-4-yl)ethyl]amine

• ChemBase ID: 16746
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: c1(C(NCCCOCC)C)ccncc1
• Canonical SMILES: CCOCCCNC(c1ccncc1)C
• InChI: InChI=1S/C12H20N2O/c1-3-15-10-4-7-14-11(2)12-5-8-13-9-6-12/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3
• InChIKey: HVOUWNQPTJHLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethoxypropyl)[1-(pyridin-4-yl)ethyl]amine
• IUPAC Traditional name: (3-ethoxypropyl)[1-(pyridin-4-yl)ethyl]amine
• Synonyms: (3-Ethoxy-propyl)-(1-pyridin-4-yl-ethyl)-amine

Database IDs

• MDL Number: MFCD06589794
• PubChem SID: 160980053
• PubChem CID: 3153477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0681863
• LogD (pH = 7.4): -0.945396
• Log P: 1.1002895
• Molar Refractivity: 62.2254 cm^3
• Polarizability: 24.542408 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false