2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one

C17H18N2O3 — CID 12727858

IUPAC2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one
SMILESCN(C)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H18N2O3/c1-18(2)16(17(20)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)19(21)22/h3-11,16H,12H2,1-2H3
InChIKeyWFDQREVPHSFHPY-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.95
Rot. Bonds6

About 2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one

2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one (PubChem CID 12727858) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one
PubChem CID12727858
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one
SMILESCN(C)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H18N2O3/c1-18(2)16(17(20)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)19(21)22/h3-11,16H,12H2,1-2H3
InChIKeyWFDQREVPHSFHPY-UHFFFAOYSA-N
XLogP2.95
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.95
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

N,N-dimethyl-2-(4-nitrophenyl)-1-phenylethanamine
CID 3028333
N-ethyl-4-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 101069481
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid
CID 18663486
2-chloro-2-(4-nitrophenyl)-1-phenylethanone
CID 12546973
2-(dimethylamino)-1-naphthalen-2-yl-3-phenylpropan-1-one
CID 13379507
N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide
CID 85367009
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine
CID 152755042
ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480
2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
CID 122386072
[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
CID 155682316

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one?
The IUPAC name of 2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one (CID 12727858) is 2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one?
The canonical SMILES for 2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one is CN(C)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one?
The InChIKey is WFDQREVPHSFHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-18(2)16(17(20)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)19(21)22/h3-11,16H,12H2,1-2H3.
What are the key properties of 2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one?
2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one has a molecular weight of 298.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 12727858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).