ethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate

C14H19ClN2O2 — CID 91731994

IUPACethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate
SMILESCCOC(=O)CC(/N=C/N(C)C)c1ccccc1Cl
InChIInChI=1S/C14H19ClN2O2/c1-4-19-14(18)9-13(16-10-17(2)3)11-7-5-6-8-12(11)15/h5-8,10,13H,4,9H2,1-3H3/b16-10+
InChIKeyKPCDELOTIFFKIP-MHWRWJLKSA-N
MW282.77 g/mol
LogP2.92
Rot. Bonds6

About ethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate

ethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate (PubChem CID 91731994) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate
PubChem CID91731994
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Nameethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate
SMILESCCOC(=O)CC(/N=C/N(C)C)c1ccccc1Cl
InChIInChI=1S/C14H19ClN2O2/c1-4-19-14(18)9-13(16-10-17(2)3)11-7-5-6-8-12(11)15/h5-8,10,13H,4,9H2,1-3H3/b16-10+
InChIKeyKPCDELOTIFFKIP-MHWRWJLKSA-N
XLogP2.92
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate (CID 91731994) is ethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate is CCOC(=O)CC(/N=C/N(C)C)c1ccccc1Cl.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate?
The InChIKey is KPCDELOTIFFKIP-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-4-19-14(18)9-13(16-10-17(2)3)11-7-5-6-8-12(11)15/h5-8,10,13H,4,9H2,1-3H3/b16-10+.
What are the key properties of ethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate?
ethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate has a molecular weight of 282.77 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-3-(dimethylaminomethylideneamino)propanoate is sourced from PubChem (CID 91731994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).