ethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate

C20H23BrN2O2 — CID 90781744

IUPACethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate
SMILESCCOC(=O)C(/C=N/c1cccc(N(C)C)c1)c1cccc(Br)c1C
InChIInChI=1S/C20H23BrN2O2/c1-5-25-20(24)18(17-10-7-11-19(21)14(17)2)13-22-15-8-6-9-16(12-15)23(3)4/h6-13,18H,5H2,1-4H3/b22-13+
InChIKeyRAUZYBPYBGSDFN-LPYMAVHISA-N
MW403.32 g/mol
LogP4.87
Rot. Bonds6

About ethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate

ethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate (PubChem CID 90781744) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate
PubChem CID90781744
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Nameethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate
SMILESCCOC(=O)C(/C=N/c1cccc(N(C)C)c1)c1cccc(Br)c1C
InChIInChI=1S/C20H23BrN2O2/c1-5-25-20(24)18(17-10-7-11-19(21)14(17)2)13-22-15-8-6-9-16(12-15)23(3)4/h6-13,18H,5H2,1-4H3/b22-13+
InChIKeyRAUZYBPYBGSDFN-LPYMAVHISA-N
XLogP4.87
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate?
The IUPAC name of ethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate (CID 90781744) is ethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate.
What is the SMILES notation for ethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate?
The canonical SMILES for ethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate is CCOC(=O)C(/C=N/c1cccc(N(C)C)c1)c1cccc(Br)c1C.
What is the InChIKey of ethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate?
The InChIKey is RAUZYBPYBGSDFN-LPYMAVHISA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-5-25-20(24)18(17-10-7-11-19(21)14(17)2)13-22-15-8-6-9-16(12-15)23(3)4/h6-13,18H,5H2,1-4H3/b22-13+.
What are the key properties of ethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate?
ethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate has a molecular weight of 403.32 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate is sourced from PubChem (CID 90781744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).