(1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine

C8H14BrN3O — CID 139309319

IUPAC(1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine
SMILESN/C(Br)=C\C=C(/N)N1CCOCC1
InChIInChI=1S/C8H14BrN3O/c9-7(10)1-2-8(11)12-3-5-13-6-4-12/h1-2H,3-6,10-11H2/b7-1-,8-2+
InChIKeyYTOBDBLXGOIMFV-JOTJMYPPSA-N
MW248.12 g/mol
LogP0.31
Rot. Bonds2

About (1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine

(1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine (PubChem CID 139309319) has the molecular formula C8H14BrN3O and a molecular weight of 248.12 g/mol. Its IUPAC name is (1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine
PubChem CID139309319
Molecular FormulaC8H14BrN3O
Molecular Weight248.12 g/mol
Exact Mass247.03
IUPAC Name(1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine
SMILESN/C(Br)=C\C=C(/N)N1CCOCC1
InChIInChI=1S/C8H14BrN3O/c9-7(10)1-2-8(11)12-3-5-13-6-4-12/h1-2H,3-6,10-11H2/b7-1-,8-2+
InChIKeyYTOBDBLXGOIMFV-JOTJMYPPSA-N
XLogP0.31
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine (CID 139309319) is (1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine is N/C(Br)=C\C=C(/N)N1CCOCC1.
What is the InChIKey of (1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine?
The InChIKey is YTOBDBLXGOIMFV-JOTJMYPPSA-N. The full InChI is InChI=1S/C8H14BrN3O/c9-7(10)1-2-8(11)12-3-5-13-6-4-12/h1-2H,3-6,10-11H2/b7-1-,8-2+.
What are the key properties of (1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine?
(1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine has a molecular weight of 248.12 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-bromo-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 139309319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).