1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride

C13H18Cl3NO — CID 169435149

IUPAC1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride
SMILESCl.[2H]C([2H])([2H])C(NC(C)C(=O)c1cc(Cl)cc(Cl)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C13H17Cl2NO.ClH/c1-8(16-13(2,3)4)12(17)9-5-10(14)7-11(15)6-9;/h5-8,16H,1-4H3;1H/i2D3,3D3,4D3;
InChIKeyQQTNAMMMXBOUGH-WWMMTMLWSA-N
MW319.71 g/mol
LogP4.37
Rot. Bonds3

About 1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride

1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride (PubChem CID 169435149) has the molecular formula C13H18Cl3NO and a molecular weight of 319.71 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride
PubChem CID169435149
Molecular FormulaC13H18Cl3NO
Molecular Weight319.71 g/mol
Exact Mass318.10
IUPAC Name1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride
SMILESCl.[2H]C([2H])([2H])C(NC(C)C(=O)c1cc(Cl)cc(Cl)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C13H17Cl2NO.ClH/c1-8(16-13(2,3)4)12(17)9-5-10(14)7-11(15)6-9;/h5-8,16H,1-4H3;1H/i2D3,3D3,4D3;
InChIKeyQQTNAMMMXBOUGH-WWMMTMLWSA-N
XLogP4.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride with MolForge

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Related Compounds

1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one
CID 169437498
1-(3,4-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride
CID 169435148
1-(3,4-dichlorophenyl)-2-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]propan-1-one;hydrochloride
CID 71314368
1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one
CID 45280686
1-(3,5-dichlorophenyl)-2-(methylamino)propan-1-one
CID 165361891
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416165
2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 71314367
2-(tert-butylamino)-1-(3-chloro-4-methylphenyl)propan-1-one
CID 44542510
1-(3-chlorophenyl)-2-(2-methylbutan-2-ylamino)propan-1-one;hydrochloride
CID 3031068
bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one
CID 131698964

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride?
The IUPAC name of 1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride (CID 169435149) is 1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride?
The canonical SMILES for 1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride is Cl.[2H]C([2H])([2H])C(NC(C)C(=O)c1cc(Cl)cc(Cl)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride?
The InChIKey is QQTNAMMMXBOUGH-WWMMTMLWSA-N. The full InChI is InChI=1S/C13H17Cl2NO.ClH/c1-8(16-13(2,3)4)12(17)9-5-10(14)7-11(15)6-9;/h5-8,16H,1-4H3;1H/i2D3,3D3,4D3;.
What are the key properties of 1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride?
1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride has a molecular weight of 319.71 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride is sourced from PubChem (CID 169435149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).