2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride

C12H17Cl3N2 — CID 45260166

IUPAC2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride
SMILESCC/N=C(/Cc1ccc(Cl)c(Cl)c1)NCC.Cl
InChIInChI=1S/C12H16Cl2N2.ClH/c1-3-15-12(16-4-2)8-9-5-6-10(13)11(14)7-9;/h5-7H,3-4,8H2,1-2H3,(H,15,16);1H
InChIKeyPAVPURABCCEXIP-UHFFFAOYSA-N
MW295.64 g/mol
LogP3.99
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride

2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride (PubChem CID 45260166) has the molecular formula C12H17Cl3N2 and a molecular weight of 295.64 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride
PubChem CID45260166
Molecular FormulaC12H17Cl3N2
Molecular Weight295.64 g/mol
Exact Mass294.05
IUPAC Name2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride
SMILESCC/N=C(/Cc1ccc(Cl)c(Cl)c1)NCC.Cl
InChIInChI=1S/C12H16Cl2N2.ClH/c1-3-15-12(16-4-2)8-9-5-6-10(13)11(14)7-9;/h5-7H,3-4,8H2,1-2H3,(H,15,16);1H
InChIKeyPAVPURABCCEXIP-UHFFFAOYSA-N
XLogP3.99
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.64
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride (CID 45260166) is 2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride is CC/N=C(/Cc1ccc(Cl)c(Cl)c1)NCC.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride?
The InChIKey is PAVPURABCCEXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2.ClH/c1-3-15-12(16-4-2)8-9-5-6-10(13)11(14)7-9;/h5-7H,3-4,8H2,1-2H3,(H,15,16);1H.
What are the key properties of 2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride?
2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride has a molecular weight of 295.64 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide;hydrochloride is sourced from PubChem (CID 45260166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).