1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine

C12H15BrN2O2 — CID 20684356

IUPAC1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine
SMILESCCO/N=C(C(\C)=N\OC)/c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2O2/c1-4-17-15-12(9(2)14-16-3)10-5-7-11(13)8-6-10/h5-8H,4H2,1-3H3/b14-9+,15-12+
InChIKeyBLLREPLCZBCGKF-WKDANBKTSA-N
MW299.17 g/mol
LogP3.21
Rot. Bonds5

About 1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine

1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine (PubChem CID 20684356) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine
PubChem CID20684356
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine
SMILESCCO/N=C(C(\C)=N\OC)/c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2O2/c1-4-17-15-12(9(2)14-16-3)10-5-7-11(13)8-6-10/h5-8H,4H2,1-3H3/b14-9+,15-12+
InChIKeyBLLREPLCZBCGKF-WKDANBKTSA-N
XLogP3.21
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-methoxypropane-1,2-diimine
CID 20684350
1-(4-ethylphenyl)-1-N,2-N-dimethoxypropane-1,2-diimine
CID 59967575
1-N,2-N-dimethoxy-1-(4-propoxyphenyl)propane-1,2-diimine
CID 72609352
1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine
CID 20684351
1-(4-bromophenyl)-N-[[1-(4-bromophenyl)ethylideneamino]oxymethoxy]ethanimine
CID 2826848
1-(4-chlorophenyl)-2-hydrazinylidene-N-methoxypropan-1-imine
CID 86757955
1-[4-(3-ethyl-1,2-oxazol-4-yl)phenyl]-1-N,2-N-dimethoxypropane-1,2-diimine
CID 59967596
(Z)-N-ethoxy-1-(4-methoxyphenyl)ethanimine
CID 142977776
ethyl 2-(4-bromophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 135078809
methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate
CID 175234719
2-N,3-N-diethoxybutane-2,3-diimine
CID 20677078
(propan-2-ylideneamino) 4-bromobenzoate
CID 708182

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine?
The IUPAC name of 1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine (CID 20684356) is 1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine.
What is the SMILES notation for 1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine?
The canonical SMILES for 1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine is CCO/N=C(C(\C)=N\OC)/c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine?
The InChIKey is BLLREPLCZBCGKF-WKDANBKTSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-4-17-15-12(9(2)14-16-3)10-5-7-11(13)8-6-10/h5-8H,4H2,1-3H3/b14-9+,15-12+.
What are the key properties of 1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine?
1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine has a molecular weight of 299.17 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine is sourced from PubChem (CID 20684356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).