2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride

C7H16Cl5N3 — CID 2770081

IUPAC2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride
SMILESCN(C)CCC/N=C(\N)C(Cl)(Cl)Cl.Cl.Cl
InChIInChI=1S/C7H14Cl3N3.2ClH/c1-13(2)5-3-4-12-6(11)7(8,9)10;;/h3-5H2,1-2H3,(H2,11,12);2*1H
InChIKeyBPXLEPAXVGXRRR-UHFFFAOYSA-N
MW319.49 g/mol
LogP2.51
Rot. Bonds4

About 2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride

2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride (PubChem CID 2770081) has the molecular formula C7H16Cl5N3 and a molecular weight of 319.49 g/mol. Its IUPAC name is 2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride.

Molecular Properties

Compound Name2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride
PubChem CID2770081
Molecular FormulaC7H16Cl5N3
Molecular Weight319.49 g/mol
Exact Mass316.98
IUPAC Name2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride
SMILESCN(C)CCC/N=C(\N)C(Cl)(Cl)Cl.Cl.Cl
InChIInChI=1S/C7H14Cl3N3.2ClH/c1-13(2)5-3-4-12-6(11)7(8,9)10;;/h3-5H2,1-2H3,(H2,11,12);2*1H
InChIKeyBPXLEPAXVGXRRR-UHFFFAOYSA-N
XLogP2.51
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-[3-(dimethylamino)propyl]guanidine;hydroiodide
CID 110912093
N'-[3-(dimethylamino)propyl]-2-methylprop-2-enimidamide
CID 152658412
N'-[3-(dimethylamino)propyl]piperidine-1-carboximidamide
CID 111023941
1-carbamimidoyl-2-[3-(dimethylamino)propyl]guanidine
CID 176532875
1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide
CID 111084886
1-[3-(dimethylamino)propylimino]prop-1-en-2-amine
CID 176541610
3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride
CID 17365655
N,N,N',N'-tetramethylbutane-1,4-diamine;dihydrochloride
CID 20545505
2-[3-(dimethylamino)propyl]-1-(ethenylideneamino)-1-ethylguanidine
CID 176526215
5-(dimethylamino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063094
1-(2-aminoethyl)-2-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 162471610
4-(dimethylamino)butanethioamide;hydrochloride
CID 18941076

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride?
The IUPAC name of 2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride (CID 2770081) is 2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride.
What is the SMILES notation for 2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride?
The canonical SMILES for 2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride is CN(C)CCC/N=C(\N)C(Cl)(Cl)Cl.Cl.Cl.
What is the InChIKey of 2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride?
The InChIKey is BPXLEPAXVGXRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Cl3N3.2ClH/c1-13(2)5-3-4-12-6(11)7(8,9)10;;/h3-5H2,1-2H3,(H2,11,12);2*1H.
What are the key properties of 2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride?
2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride has a molecular weight of 319.49 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N'-[3-(dimethylamino)propyl]ethanimidamide;dihydrochloride is sourced from PubChem (CID 2770081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).