1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane

C15H23NO2 — CID 158323447

IUPAC1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane
SMILESCC.[2H]C(=O)C(Cc1ccc(NCCC)cc1)C([2H])=O
InChIInChI=1S/C13H17NO2.C2H6/c1-2-7-14-13-5-3-11(4-6-13)8-12(9-15)10-16;1-2/h3-6,9-10,12,14H,2,7-8H2,1H3;1-2H3/i9D,10D;
InChIKeyGPCWCEUAEOYJFL-AVDPWCIQSA-N
MW251.37 g/mol
LogP3.09
Rot. Bonds7

About 1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane

1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane (PubChem CID 158323447) has the molecular formula C15H23NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane.

Molecular Properties

Compound Name1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane
PubChem CID158323447
Molecular FormulaC15H23NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane
SMILESCC.[2H]C(=O)C(Cc1ccc(NCCC)cc1)C([2H])=O
InChIInChI=1S/C13H17NO2.C2H6/c1-2-7-14-13-5-3-11(4-6-13)8-12(9-15)10-16;1-2/h3-6,9-10,12,14H,2,7-8H2,1H3;1-2H3/i9D,10D;
InChIKeyGPCWCEUAEOYJFL-AVDPWCIQSA-N
XLogP3.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-(propylamino)phenyl]methanol
CID 82668177
N-propylaniline
CID 12153
1-[4-(propylamino)phenyl]ethanone
CID 7304598
[4-(propylamino)phenyl]phosphonic acid
CID 3029986
[4-(propylamino)phenyl]urea
CID 43745026
N'-[4-(2-methylpropyl)phenyl]ethane-1,2-diamine
CID 59849275
(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid
CID 174508075
3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride
CID 88781423
[4-(propylamino)phenyl] thiohypochlorite
CID 176938204
4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline
CID 165056406
2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322
4-(nonadecylamino)benzaldehyde
CID 20556317

Frequently Asked Questions

What is the IUPAC name of 1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane?
The IUPAC name of 1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane (CID 158323447) is 1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane.
What is the SMILES notation for 1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane?
The canonical SMILES for 1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane is CC.[2H]C(=O)C(Cc1ccc(NCCC)cc1)C([2H])=O.
What is the InChIKey of 1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane?
The InChIKey is GPCWCEUAEOYJFL-AVDPWCIQSA-N. The full InChI is InChI=1S/C13H17NO2.C2H6/c1-2-7-14-13-5-3-11(4-6-13)8-12(9-15)10-16;1-2/h3-6,9-10,12,14H,2,7-8H2,1H3;1-2H3/i9D,10D;.
What are the key properties of 1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane?
1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane has a molecular weight of 251.37 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dideuterio-2-[[4-(propylamino)phenyl]methyl]propane-1,3-dione;ethane is sourced from PubChem (CID 158323447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).