1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one

C12H16N2O3 — CID 67724931

IUPAC1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
SMILESCCC(=O)C(c1ccc([N+](=O)[O-])cc1)N(C)C
InChIInChI=1S/C12H16N2O3/c1-4-11(15)12(13(2)3)9-5-7-10(8-6-9)14(16)17/h5-8,12H,4H2,1-3H3
InChIKeyDXGSAVCKGIWLFJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.18
Rot. Bonds5

About 1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one

1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one (PubChem CID 67724931) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
PubChem CID67724931
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
SMILESCCC(=O)C(c1ccc([N+](=O)[O-])cc1)N(C)C
InChIInChI=1S/C12H16N2O3/c1-4-11(15)12(13(2)3)9-5-7-10(8-6-9)14(16)17/h5-8,12H,4H2,1-3H3
InChIKeyDXGSAVCKGIWLFJ-UHFFFAOYSA-N
XLogP2.18
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide
CID 84749796
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide
CID 84749471
2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide
CID 84758068
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide
CID 84758101
(1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol
CID 11277878
(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 71362664
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
bis(dimethylamino)phosphoryl-(4-nitrophenyl)methanol
CID 11616219

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one?
The IUPAC name of 1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one (CID 67724931) is 1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one.
What is the SMILES notation for 1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one?
The canonical SMILES for 1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one is CCC(=O)C(c1ccc([N+](=O)[O-])cc1)N(C)C.
What is the InChIKey of 1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one?
The InChIKey is DXGSAVCKGIWLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-11(15)12(13(2)3)9-5-7-10(8-6-9)14(16)17/h5-8,12H,4H2,1-3H3.
What are the key properties of 1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one?
1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one has a molecular weight of 236.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one is sourced from PubChem (CID 67724931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).