(1E,3E)-1-chloro-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine

C15H17ClN4O — CID 171090246

IUPAC(1E,3E)-1-chloro-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine
SMILESCc1nc2ccc(COC(/C=C(\N)Cl)=C/N)cc2nc1C
InChIInChI=1S/C15H17ClN4O/c1-9-10(2)20-14-5-11(3-4-13(14)19-9)8-21-12(7-17)6-15(16)18/h3-7H,8,17-18H2,1-2H3/b12-7+,15-6-
InChIKeyBAUOTMNVBYQXCR-OXFBFARJSA-N
MW304.78 g/mol
LogP2.60
Rot. Bonds4

About (1E,3E)-1-chloro-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine

(1E,3E)-1-chloro-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine (PubChem CID 171090246) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is (1E,3E)-1-chloro-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-1-chloro-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine
PubChem CID171090246
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name(1E,3E)-1-chloro-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine
SMILESCc1nc2ccc(COC(/C=C(\N)Cl)=C/N)cc2nc1C
InChIInChI=1S/C15H17ClN4O/c1-9-10(2)20-14-5-11(3-4-13(14)19-9)8-21-12(7-17)6-15(16)18/h3-7H,8,17-18H2,1-2H3/b12-7+,15-6-
InChIKeyBAUOTMNVBYQXCR-OXFBFARJSA-N
XLogP2.60
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3E)-1-chloro-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine (CID 171090246) is (1E,3E)-1-chloro-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3E)-1-chloro-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3E)-1-chloro-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine is Cc1nc2ccc(COC(/C=C(\N)Cl)=C/N)cc2nc1C.
What is the InChIKey of (1E,3E)-1-chloro-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine?
The InChIKey is BAUOTMNVBYQXCR-OXFBFARJSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-9-10(2)20-14-5-11(3-4-13(14)19-9)8-21-12(7-17)6-15(16)18/h3-7H,8,17-18H2,1-2H3/b12-7+,15-6-.
What are the key properties of (1E,3E)-1-chloro-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine?
(1E,3E)-1-chloro-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine has a molecular weight of 304.78 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-chloro-3-[(2,3-dimethylquinoxalin-6-yl)methoxy]buta-1,3-diene-1,4-diamine is sourced from PubChem (CID 171090246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).