ethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate

C14H20N2O2 — CID 143937168

IUPACethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate
SMILES[H]/N=C(OCC)/C(Oc1cc(C)cc(C)c1)=C(/C)N
InChIInChI=1S/C14H20N2O2/c1-5-17-14(16)13(11(4)15)18-12-7-9(2)6-10(3)8-12/h6-8,16H,5,15H2,1-4H3/b13-11+,16-14-
InChIKeyZKVHGRJOUJJUCG-HZMBCIISSA-N
MW248.33 g/mol
LogP2.89
Rot. Bonds4

About ethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate

ethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate (PubChem CID 143937168) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate
PubChem CID143937168
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate
SMILES[H]/N=C(OCC)/C(Oc1cc(C)cc(C)c1)=C(/C)N
InChIInChI=1S/C14H20N2O2/c1-5-17-14(16)13(11(4)15)18-12-7-9(2)6-10(3)8-12/h6-8,16H,5,15H2,1-4H3/b13-11+,16-14-
InChIKeyZKVHGRJOUJJUCG-HZMBCIISSA-N
XLogP2.89
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-aminobut-2-enimidate
CID 163810259
ethane;ethyl 3,5-dimethylbenzenecarboximidate
CID 145326468
2-(3,5-dimethylphenoxy)ethyl carbamimidothioate
CID 36522087
3-ethoxy-5-methylaniline
CID 67863452
4-(3,5-dimethylphenoxy)-2-methylbenzenecarboximidamide
CID 81276388
4-[(3,5-dimethylphenoxy)methyl]thian-4-ol
CID 126560441
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
ethyl 2-(methylamino)-2-methyliminoethanimidate
CID 177040509
1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581
2-(4-ethoxyphenoxy)-4-methylbenzenecarboximidamide
CID 62307304
ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate
CID 60643754
diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
CID 2843530

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate?
The IUPAC name of ethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate (CID 143937168) is ethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate.
What is the SMILES notation for ethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate?
The canonical SMILES for ethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate is [H]/N=C(OCC)/C(Oc1cc(C)cc(C)c1)=C(/C)N.
What is the InChIKey of ethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate?
The InChIKey is ZKVHGRJOUJJUCG-HZMBCIISSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-5-17-14(16)13(11(4)15)18-12-7-9(2)6-10(3)8-12/h6-8,16H,5,15H2,1-4H3/b13-11+,16-14-.
What are the key properties of ethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate?
ethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate has a molecular weight of 248.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-(3,5-dimethylphenoxy)but-2-enimidate is sourced from PubChem (CID 143937168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).