[2-(2-tert-butylphenoxy)ethyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 28808
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: c1(C(C)(C)C)c(OCCNCc2cnccc2)cccc1
• Canonical SMILES: CC(c1ccccc1OCCNCc1cccnc1)(C)C
• InChI: InChI=1S/C18H24N2O/c1-18(2,3)16-8-4-5-9-17(16)21-12-11-20-14-15-7-6-10-19-13-15/h4-10,13,20H,11-12,14H2,1-3H3
• InChIKey: BRYLMYUZWFQJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-tert-butylphenoxy)ethyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [2-(2-tert-butylphenoxy)ethyl](pyridin-3-ylmethyl)amine
• Synonyms: N-{2-[2-(tert-Butyl)phenoxy]ethyl}-N-(3-pyridinylmethyl)amine

Database IDs

• MDL Number: MFCD10687518
• PubChem SID: 160992115
• PubChem CID: 28307966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52810043
• LogD (pH = 7.4): 2.0838253
• Log P: 3.5030282
• Molar Refractivity: 86.3672 cm^3
• Polarizability: 34.07284 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