2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride

C15H21Cl2FN4O — CID 19078329

IUPAC2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride
SMILESCl.Cl.NCCO/N=C(\CCCn1ccnc1)c1ccc(F)cc1
InChIInChI=1S/C15H19FN4O.2ClH/c16-14-5-3-13(4-6-14)15(19-21-11-7-17)2-1-9-20-10-8-18-12-20;;/h3-6,8,10,12H,1-2,7,9,11,17H2;2*1H/b19-15+;;
InChIKeyTVNFDMOIDICFGH-WTBAQZMLSA-N
MW363.26 g/mol
LogP3.03
Rot. Bonds8

About 2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride

2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride (PubChem CID 19078329) has the molecular formula C15H21Cl2FN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is 2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride
PubChem CID19078329
Molecular FormulaC15H21Cl2FN4O
Molecular Weight363.26 g/mol
Exact Mass362.11
IUPAC Name2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride
SMILESCl.Cl.NCCO/N=C(\CCCn1ccnc1)c1ccc(F)cc1
InChIInChI=1S/C15H19FN4O.2ClH/c16-14-5-3-13(4-6-14)15(19-21-11-7-17)2-1-9-20-10-8-18-12-20;;/h3-6,8,10,12H,1-2,7,9,11,17H2;2*1H/b19-15+;;
InChIKeyTVNFDMOIDICFGH-WTBAQZMLSA-N
XLogP3.03
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride?
The IUPAC name of 2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride (CID 19078329) is 2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride.
What is the SMILES notation for 2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride?
The canonical SMILES for 2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride is Cl.Cl.NCCO/N=C(\CCCn1ccnc1)c1ccc(F)cc1.
What is the InChIKey of 2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride?
The InChIKey is TVNFDMOIDICFGH-WTBAQZMLSA-N. The full InChI is InChI=1S/C15H19FN4O.2ClH/c16-14-5-3-13(4-6-14)15(19-21-11-7-17)2-1-9-20-10-8-18-12-20;;/h3-6,8,10,12H,1-2,7,9,11,17H2;2*1H/b19-15+;;.
What are the key properties of 2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride?
2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride has a molecular weight of 363.26 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride is sourced from PubChem (CID 19078329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).