2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline

C11H11ClN2O — CID 145211976

IUPAC2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline
SMILESC=C/C=C(\N=C)Oc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H11ClN2O/c1-3-4-11(14-2)15-8-5-6-10(13)9(12)7-8/h3-7H,1-2,13H2/b11-4+
InChIKeyXKVPTNNOFGORTA-NYYWCZLTSA-N
MW222.67 g/mol
LogP3.03
Rot. Bonds4

About 2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline

2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline (PubChem CID 145211976) has the molecular formula C11H11ClN2O and a molecular weight of 222.67 g/mol. Its IUPAC name is 2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline.

Molecular Properties

Compound Name2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline
PubChem CID145211976
Molecular FormulaC11H11ClN2O
Molecular Weight222.67 g/mol
Exact Mass222.06
IUPAC Name2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline
SMILESC=C/C=C(\N=C)Oc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H11ClN2O/c1-3-4-11(14-2)15-8-5-6-10(13)9(12)7-8/h3-7H,1-2,13H2/b11-4+
InChIKeyXKVPTNNOFGORTA-NYYWCZLTSA-N
XLogP3.03
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline?
The IUPAC name of 2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline (CID 145211976) is 2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline.
What is the SMILES notation for 2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline?
The canonical SMILES for 2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline is C=C/C=C(\N=C)Oc1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline?
The InChIKey is XKVPTNNOFGORTA-NYYWCZLTSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-3-4-11(14-2)15-8-5-6-10(13)9(12)7-8/h3-7H,1-2,13H2/b11-4+.
What are the key properties of 2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline?
2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline has a molecular weight of 222.67 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1E)-1-(methylideneamino)buta-1,3-dienoxy]aniline is sourced from PubChem (CID 145211976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).