2-(4-bromophenyl)-N,N'-diethylethanimidamide;hydrochloride

C12H18BrClN2 — CID 21430115

IUPAC2-(4-bromophenyl)-N,N'-diethylethanimidamide;hydrochloride
SMILESCC/N=C(/Cc1ccc(Br)cc1)NCC.Cl
InChIInChI=1S/C12H17BrN2.ClH/c1-3-14-12(15-4-2)9-10-5-7-11(13)8-6-10;/h5-8H,3-4,9H2,1-2H3,(H,14,15);1H
InChIKeyMUWLVPGPXLREOW-UHFFFAOYSA-N
MW305.65 g/mol
LogP3.44
Rot. Bonds4

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

2-(4-bromophenyl)-N,N'-diethylethanimidamide;hydrochloride (PubChem CID 21430115) has the molecular formula C12H18BrClN2 and a molecular weight of 305.65 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N,N'-diethylethanimidamide;hydrochloride.

Molecular Properties

Compound Name2-(4-bromophenyl)-N,N'-diethylethanimidamide;hydrochloride
PubChem CID21430115
Molecular FormulaC12H18BrClN2
Molecular Weight305.65 g/mol
Exact Mass304.03
IUPAC Name2-(4-bromophenyl)-N,N'-diethylethanimidamide;hydrochloride
SMILESCC/N=C(/Cc1ccc(Br)cc1)NCC.Cl
InChIInChI=1S/C12H17BrN2.ClH/c1-3-14-12(15-4-2)9-10-5-7-11(13)8-6-10;/h5-8H,3-4,9H2,1-2H3,(H,14,15);1H
InChIKeyMUWLVPGPXLREOW-UHFFFAOYSA-N
XLogP3.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.65
LogP ≤ 53.44
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-(4-bromophenyl)-N,N'-diethylethanimidamide;hydrochloride?
The IUPAC name of 2-(4-bromophenyl)-N,N'-diethylethanimidamide;hydrochloride (CID 21430115) is 2-(4-bromophenyl)-N,N'-diethylethanimidamide;hydrochloride.
What is the SMILES notation for 2-(4-bromophenyl)-N,N'-diethylethanimidamide;hydrochloride?
The canonical SMILES for 2-(4-bromophenyl)-N,N'-diethylethanimidamide;hydrochloride is CC/N=C(/Cc1ccc(Br)cc1)NCC.Cl.
What is the InChIKey of 2-(4-bromophenyl)-N,N'-diethylethanimidamide;hydrochloride?
The InChIKey is MUWLVPGPXLREOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2.ClH/c1-3-14-12(15-4-2)9-10-5-7-11(13)8-6-10;/h5-8H,3-4,9H2,1-2H3,(H,14,15);1H.
What are the key properties of 2-(4-bromophenyl)-N,N'-diethylethanimidamide;hydrochloride?
2-(4-bromophenyl)-N,N'-diethylethanimidamide;hydrochloride has a molecular weight of 305.65 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N,N'-diethylethanimidamide;hydrochloride is sourced from PubChem (CID 21430115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).