1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one

C13H18ClNO — CID 45280686

IUPAC1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one
SMILES[2H]C([2H])([2H])C(NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(=O)c1cccc(Cl)c1
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/i1D3,2D3,3D3,4D3
InChIKeySNPPWIUOZRMYNY-MGKWXGLJSA-N
MW251.82 g/mol
LogP3.30
Rot. Bonds4

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

1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one (PubChem CID 45280686) has the molecular formula C13H18ClNO and a molecular weight of 251.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one
PubChem CID45280686
Molecular FormulaC13H18ClNO
Molecular Weight251.82 g/mol
Exact Mass251.18
IUPAC Name1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one
SMILES[2H]C([2H])([2H])C(NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(=O)c1cccc(Cl)c1
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/i1D3,2D3,3D3,4D3
InChIKeySNPPWIUOZRMYNY-MGKWXGLJSA-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 ≤ 500251.82
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one with MolForge

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Related Compounds

(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
1-(3-chlorophenyl)-2,3,3,3-tetradeuterio-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]propan-1-one
CID 155642331
1-(3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride
CID 169435149
1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one
CID 169437498
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-2-deuteriopropan-1-one
CID 72950433
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-chlorophenyl)-2-(2-methylbutan-2-ylamino)propan-1-one;hydrochloride
CID 3031068
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
2-(tert-butylamino)-1-(3-chlorophenyl)pentan-1-one
CID 3029724
1-(3,4-dichlorophenyl)-2-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]propan-1-one;hydrochloride
CID 71314368

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one?
The IUPAC name of 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) is 1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one is [2H]C([2H])([2H])C(NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one?
The InChIKey is SNPPWIUOZRMYNY-MGKWXGLJSA-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/i1D3,2D3,3D3,4D3.
What are the key properties of 1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one?
1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one has a molecular weight of 251.82 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)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one is sourced from PubChem (CID 45280686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).