(3-ethoxypropyl)[phenyl(pyridin-4-yl)methyl]amine

• ChemBase ID: 16070
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: C(c1ccncc1)(c1ccccc1)NCCCOCC
• Canonical SMILES: CCOCCCNC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C17H22N2O/c1-2-20-14-6-11-19-17(15-7-4-3-5-8-15)16-9-12-18-13-10-16/h3-5,7-10,12-13,17,19H,2,6,11,14H2,1H3
• InChIKey: NHRQXELOVFXXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06751686
• PubChem SID: 160979377
• PubChem CID: 3153479

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5237273
• LogD (pH = 7.4): 1.0117948
• Log P: 2.4679546
• Molar Refractivity: 82.0894 cm^3
• Polarizability: 32.318295 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false