ethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate

C11H13IN2O — CID 143937174

IUPACethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate
SMILES[H]/N=C(OCC)/C(I)=C(\N)c1ccccc1
InChIInChI=1S/C11H13IN2O/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h3-7,14H,2,13H2,1H3/b10-9+,14-11-
InChIKeyHEPVFIYLEHYRIT-POLRJCGMSA-N
MW316.14 g/mol
LogP2.76
Rot. Bonds3

About ethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate

ethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate (PubChem CID 143937174) has the molecular formula C11H13IN2O and a molecular weight of 316.14 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate
PubChem CID143937174
Molecular FormulaC11H13IN2O
Molecular Weight316.14 g/mol
Exact Mass316.01
IUPAC Nameethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate
SMILES[H]/N=C(OCC)/C(I)=C(\N)c1ccccc1
InChIInChI=1S/C11H13IN2O/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h3-7,14H,2,13H2,1H3/b10-9+,14-11-
InChIKeyHEPVFIYLEHYRIT-POLRJCGMSA-N
XLogP2.76
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-amino-1-ethoxy-3-phenylprop-2-enylidene]chromium;carbon monoxide
CID 11783526
(Z)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethenamine
CID 13326607
3-(3-Amino-3-phenylprop-2-enoxy)-1-phenylprop-1-en-1-amine
CID 67646972
2-methyl-4-phenyl-6H-1,3-oxazine
CID 139384710
(E)-2-buta-1,3-dien-2-yloxy-1-phenylprop-1-en-1-amine
CID 144884686
ethyl (E)-3-amino-3-(4-iodophenyl)prop-2-enoate
CID 155478949
Ethyl 3-amino-3-(4-iodophenyl)-2-propenoate
CID 167433759
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-(4-methylphenyl)ethenamine
CID 682847
(Z)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-(4-methylphenyl)ethenamine
CID 5392309
(Z)-2-(4,5-dihydro-1,3-oxazol-2-yl)-1-(4-methylphenyl)prop-1-en-1-amine
CID 10910950
[(Z)-3-amino-1-ethoxy-3-phenylprop-2-enylidene]chromium
CID 11783527
(Z)-2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenamine
CID 15421786

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate?
The IUPAC name of ethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate (CID 143937174) is ethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate.
What is the SMILES notation for ethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate?
The canonical SMILES for ethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate is [H]/N=C(OCC)/C(I)=C(\N)c1ccccc1.
What is the InChIKey of ethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate?
The InChIKey is HEPVFIYLEHYRIT-POLRJCGMSA-N. The full InChI is InChI=1S/C11H13IN2O/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h3-7,14H,2,13H2,1H3/b10-9+,14-11-.
What are the key properties of ethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate?
ethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate has a molecular weight of 316.14 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-iodo-3-phenylprop-2-enimidate is sourced from PubChem (CID 143937174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).