1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one

C13H18ClNO — CID 169437498

IUPAC1-(4-chlorophenyl)-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)C(=O)c1ccc(Cl)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3/i2D3,3D3,4D3
InChIKeyIELBAACIVCODPI-WVZRYRIDSA-N
MW248.80 g/mol
LogP3.30
Rot. Bonds3

About 1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one

1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one (PubChem CID 169437498) has the molecular formula C13H18ClNO and a molecular weight of 248.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one
PubChem CID169437498
Molecular FormulaC13H18ClNO
Molecular Weight248.80 g/mol
Exact Mass248.16
IUPAC Name1-(4-chlorophenyl)-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)C(=O)c1ccc(Cl)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3/i2D3,3D3,4D3
InChIKeyIELBAACIVCODPI-WVZRYRIDSA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.80
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-chlorophenyl)-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

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-(3,4-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride
CID 169435148
bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one
CID 131698964
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-(4-bromophenyl)-2-(tert-butylamino)propan-1-one
CID 44542509
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
1-(4-chlorophenyl)-2-(ethylamino)propan-1-one;hydrochloride
CID 131851401
2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 71314367
N-[4-[2-(tert-butylamino)propanoyl]phenyl]acetamide
CID 13458401
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
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one (CID 169437498) is 1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-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)C(=O)c1ccc(Cl)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one?
The InChIKey is IELBAACIVCODPI-WVZRYRIDSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3/i2D3,3D3,4D3.
What are the key properties of 1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one?
1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one has a molecular weight of 248.80 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one is sourced from PubChem (CID 169437498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).