{[4-(pentyloxy)phenyl]methyl}(pyridin-3-ylmethyl)amine

• ChemBase ID: 28803
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: n1cc(CNCc2ccc(cc2)OCCCCC)ccc1
• Canonical SMILES: CCCCCOc1ccc(cc1)CNCc1cccnc1
• InChI: InChI=1S/C18H24N2O/c1-2-3-4-12-21-18-9-7-16(8-10-18)13-20-15-17-6-5-11-19-14-17/h5-11,14,20H,2-4,12-13,15H2,1H3
• InChIKey: NYNMUKFRSYRCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(pentyloxy)phenyl]methyl}(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: {[4-(pentyloxy)phenyl]methyl}(pyridin-3-ylmethyl)amine
• Synonyms: N-[4-(Pentyloxy)benzyl](3-pyridinyl)methanamine

Database IDs

• MDL Number: MFCD10687513
• PubChem SID: 160992110
• PubChem CID: 28307956

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78484094
• LogD (pH = 7.4): 2.4292068
• Log P: 3.6491919
• Molar Refractivity: 86.6995 cm^3
• Polarizability: 34.14938 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false