3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one

C17H18N2O3 — CID 877329

IUPAC3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one
SMILESCc1cccc(NCCC(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C17H18N2O3/c1-12-4-3-5-16(13(12)2)18-11-10-17(20)14-6-8-15(9-7-14)19(21)22/h3-9,18H,10-11H2,1-2H3
InChIKeySTJJHVNYJHEKLP-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.90
Rot. Bonds6

About 3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one

3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one (PubChem CID 877329) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one
PubChem CID877329
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one
SMILESCc1cccc(NCCC(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C17H18N2O3/c1-12-4-3-5-16(13(12)2)18-11-10-17(20)14-6-8-15(9-7-14)19(21)22/h3-9,18H,10-11H2,1-2H3
InChIKeySTJJHVNYJHEKLP-UHFFFAOYSA-N
XLogP3.90
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.90
H-Bond Donors ≤ 51
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'}

Analyze 3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Fluoroanilino)-1-(3-nitrophenyl)-1-propanone
CID 580285
N-(1-Naphthyl)-4-nitrobenzamide
CID 710793
3-Nitro-4-[(2-phenylethyl)amino]benzamide
CID 2959722
4-Nitro-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-benzamide
CID 4148717
4-nitro-N-(2-phenylethyl)benzamide
CID 230117
N-(2,3-dihydro-1H-inden-5-yl)-2-methyl-3-nitrobenzamide
CID 903991
6-Nitroquinolin-4-ol
CID 254285
N-(2-Ethylphenyl)-4-nitrobenzamide
CID 791934
3-(4-(Dimethylamino)phenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 5702885
2'-Fluoro-2-methylamino-5-nitrobenzophenone
CID 69775
2-Methylamino-5-nitrobenzophenone
CID 78661
2-methyl-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 773693

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one?
The IUPAC name of 3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one (CID 877329) is 3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one is Cc1cccc(NCCC(=O)c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one?
The InChIKey is STJJHVNYJHEKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-4-3-5-16(13(12)2)18-11-10-17(20)14-6-8-15(9-7-14)19(21)22/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one?
3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one has a molecular weight of 298.34 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylanilino)-1-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 877329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).