[3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol

C15H20FN3O2 — CID 129045894

IUPAC[3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol
SMILESN/C(=C\C=C(/N)N1CCOCC1)c1cccc(CO)c1F
InChIInChI=1S/C15H20FN3O2/c16-15-11(10-20)2-1-3-12(15)13(17)4-5-14(18)19-6-8-21-9-7-19/h1-5,20H,6-10,17-18H2/b13-4-,14-5+
InChIKeyKBWBLGQDJXRKEB-YCKHSYMTSA-N
MW293.34 g/mol
LogP0.75
Rot. Bonds4

About [3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol

[3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol (PubChem CID 129045894) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is [3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol.

Molecular Properties

Compound Name[3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol
PubChem CID129045894
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Name[3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol
SMILESN/C(=C\C=C(/N)N1CCOCC1)c1cccc(CO)c1F
InChIInChI=1S/C15H20FN3O2/c16-15-11(10-20)2-1-3-12(15)13(17)4-5-14(18)19-6-8-21-9-7-19/h1-5,20H,6-10,17-18H2/b13-4-,14-5+
InChIKeyKBWBLGQDJXRKEB-YCKHSYMTSA-N
XLogP0.75
TPSA84.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol?
The IUPAC name of [3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol (CID 129045894) is [3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol.
What is the SMILES notation for [3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol?
The canonical SMILES for [3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol is N/C(=C\C=C(/N)N1CCOCC1)c1cccc(CO)c1F.
What is the InChIKey of [3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol?
The InChIKey is KBWBLGQDJXRKEB-YCKHSYMTSA-N. The full InChI is InChI=1S/C15H20FN3O2/c16-15-11(10-20)2-1-3-12(15)13(17)4-5-14(18)19-6-8-21-9-7-19/h1-5,20H,6-10,17-18H2/b13-4-,14-5+.
What are the key properties of [3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol?
[3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol has a molecular weight of 293.34 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1Z,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-dienyl]-2-fluorophenyl]methanol is sourced from PubChem (CID 129045894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).