2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline

C13H15NO — CID 142908108

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline
SMILESC=C/C=C(\C=C)Oc1ccccc1NC
InChIInChI=1S/C13H15NO/c1-4-8-11(5-2)15-13-10-7-6-9-12(13)14-3/h4-10,14H,1-2H2,3H3/b11-8+
InChIKeyCEJNYWNHAPKNHT-DHZHZOJOSA-N
MW201.27 g/mol
LogP3.36
Rot. Bonds5

About 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline

2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline (PubChem CID 142908108) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline
PubChem CID142908108
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline
SMILESC=C/C=C(\C=C)Oc1ccccc1NC
InChIInChI=1S/C13H15NO/c1-4-8-11(5-2)15-13-10-7-6-9-12(13)14-3/h4-10,14H,1-2H2,3H3/b11-8+
InChIKeyCEJNYWNHAPKNHT-DHZHZOJOSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-2-ethenylpenta-2,4-dienyl]-N-methylaniline
CID 142908128
ethane;1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylpiperidin-4-one
CID 143985409
ethane;(2E)-2-ethenyl-N-(2-oxoethyl)penta-2,4-dienamide;N-methyl-2-phenoxyaniline
CID 169183134
1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-4-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]propan-2-yl]benzene
CID 142614427
N-methyl-2-phenoxyaniline
CID 22961955
(1Z)-1-[3-methoxy-4-(methylamino)phenyl]buta-1,3-dien-1-ol
CID 142247032
ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
CID 144940147
2-(aminomethoxy)-N-methylaniline
CID 68963769
hafnium;4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene-6-id-1-ol
CID 170755983
bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate
CID 68547642
ethane;2-[2-(methylamino)phenoxy]acetaldehyde
CID 142381629
[(3E)-hexa-1,3,5-trien-3-yl] benzoate
CID 144601152

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline (CID 142908108) is 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline is C=C/C=C(\C=C)Oc1ccccc1NC.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline?
The InChIKey is CEJNYWNHAPKNHT-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H15NO/c1-4-8-11(5-2)15-13-10-7-6-9-12(13)14-3/h4-10,14H,1-2H2,3H3/b11-8+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline?
2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline has a molecular weight of 201.27 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline is sourced from PubChem (CID 142908108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).