1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one

C13H18ClNO — CID 155642331

IUPAC1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one
SMILES[2H]C([2H])([2H])C(C)(C)NC([2H])(C(=O)c1cccc(Cl)c1)C([2H])([2H])[2H]
InChIInChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/i1D3,2D3,9D
InChIKeySNPPWIUOZRMYNY-SCENNGIESA-N
MW246.79 g/mol
LogP3.30
Rot. Bonds4

About 1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one

1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one (PubChem CID 155642331) has the molecular formula C13H18ClNO and a molecular weight of 246.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one
PubChem CID155642331
Molecular FormulaC13H18ClNO
Molecular Weight246.79 g/mol
Exact Mass246.15
IUPAC Name1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one
SMILES[2H]C([2H])([2H])C(C)(C)NC([2H])(C(=O)c1cccc(Cl)c1)C([2H])([2H])[2H]
InChIInChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/i1D3,2D3,9D
InChIKeySNPPWIUOZRMYNY-SCENNGIESA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.79
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-2-deuteriopropan-1-one
CID 72950433
bis(2-(tert-butylamino)-1-(3-chlorophenyl)-2-deuteriopropan-1-one);(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-2-deuteriopropan-1-one;bis((2S)-2-(tert-butylamino)-1-(3-chlorophenyl)-2-deuteriopropan-1-one);(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-2,3,3,3-tetradeuteriopropan-1-one;2-(tert-butylamino)-1-(3-chloro-2,4,5,6-tetradeuteriophenyl)-2-deuteriopropan-1-one;1-(3-chlorophenyl)-2-deuterio-2-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]propan-1-one;1-(3-chlorophenyl)-2-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;1-(3-chlorophenyl)-2-deuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one;1-(3-chloro-2,4,5,6-tetradeuteriophenyl)-2-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one
CID 164965161
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
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416165
2-(tert-butylamino)-1-(3-chlorophenyl)pentan-1-one
CID 3029724
2-(tert-butylamino)-1-(3-chlorophenyl)-4-methylpentan-1-one
CID 44542657
1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
CID 153145267
(2R)-1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
CID 153145268
1-(3-chlorophenyl)-2-(2-methylbutan-2-ylamino)propan-1-one;hydrochloride
CID 3031068
1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one (CID 155642331) is 1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one is [2H]C([2H])([2H])C(C)(C)NC([2H])(C(=O)c1cccc(Cl)c1)C([2H])([2H])[2H].
What is the InChIKey of 1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one?
The InChIKey is SNPPWIUOZRMYNY-SCENNGIESA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/i1D3,2D3,9D.
What are the key properties of 1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one?
1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one has a molecular weight of 246.79 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one is sourced from PubChem (CID 155642331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).