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

• ChemBase ID: 57390
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: c1nccc(c1)C(NCCCOC)C
• Canonical SMILES: COCCCNC(c1ccncc1)C
• InChI: InChI=1S/C11H18N2O/c1-10(13-6-3-9-14-2)11-4-7-12-8-5-11/h4-5,7-8,10,13H,3,6,9H2,1-2H3
• InChIKey: RNMGLOCRLYHHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxypropyl)[1-(pyridin-4-yl)ethyl]amine
• IUPAC Traditional name: (3-methoxypropyl)[1-(pyridin-4-yl)ethyl]amine
• Synonyms: (3-Methoxypropyl)(1-pyridin-4-ylethyl)amine

Database IDs

• CAS Number: 1042589-25-2
• MDL Number: MFCD11161494
• PubChem SID: 162062153
• PubChem CID: 43205056

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.424996
• LogD (pH = 7.4): -1.3022134
• Log P: 0.74348146
• Molar Refractivity: 57.4768 cm^3
• Polarizability: 22.697712 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false