(1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane

C10H20ClN3O — CID 143112010

IUPAC(1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane
SMILESCC.N/C(Cl)=C\C=C(/N)N1CCOCC1
InChIInChI=1S/C8H14ClN3O.C2H6/c9-7(10)1-2-8(11)12-3-5-13-6-4-12;1-2/h1-2H,3-6,10-11H2;1-2H3/b7-1-,8-2+;
InChIKeyBPCWQVFWBVLBGF-ZJNUNTCOSA-N
MW233.74 g/mol
LogP1.18
Rot. Bonds2

About (1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane

(1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane (PubChem CID 143112010) has the molecular formula C10H20ClN3O and a molecular weight of 233.74 g/mol. Its IUPAC name is (1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane.

Molecular Properties

Compound Name(1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane
PubChem CID143112010
Molecular FormulaC10H20ClN3O
Molecular Weight233.74 g/mol
Exact Mass233.13
IUPAC Name(1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane
SMILESCC.N/C(Cl)=C\C=C(/N)N1CCOCC1
InChIInChI=1S/C8H14ClN3O.C2H6/c9-7(10)1-2-8(11)12-3-5-13-6-4-12;1-2/h1-2H,3-6,10-11H2;1-2H3/b7-1-,8-2+;
InChIKeyBPCWQVFWBVLBGF-ZJNUNTCOSA-N
XLogP1.18
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 51.18
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-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane?
The IUPAC name of (1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane (CID 143112010) is (1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane.
What is the SMILES notation for (1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane?
The canonical SMILES for (1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane is CC.N/C(Cl)=C\C=C(/N)N1CCOCC1.
What is the InChIKey of (1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane?
The InChIKey is BPCWQVFWBVLBGF-ZJNUNTCOSA-N. The full InChI is InChI=1S/C8H14ClN3O.C2H6/c9-7(10)1-2-8(11)12-3-5-13-6-4-12;1-2/h1-2H,3-6,10-11H2;1-2H3/b7-1-,8-2+;.
What are the key properties of (1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane?
(1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane has a molecular weight of 233.74 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine;ethane is sourced from PubChem (CID 143112010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).