2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone

C14H21N3O3 — CID 63699021

IUPAC2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone
SMILESCN(C)CCCN(C)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-15(2)8-5-9-16(3)11-14(18)12-6-4-7-13(10-12)17(19)20/h4,6-7,10H,5,8-9,11H2,1-3H3
InChIKeyXSBJZFKNRJKDEC-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.66
Rot. Bonds8

About 2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone

2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone (PubChem CID 63699021) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone
PubChem CID63699021
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone
SMILESCN(C)CCCN(C)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-15(2)8-5-9-16(3)11-14(18)12-6-4-7-13(10-12)17(19)20/h4,6-7,10H,5,8-9,11H2,1-3H3
InChIKeyXSBJZFKNRJKDEC-UHFFFAOYSA-N
XLogP1.66
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]acetamide
CID 62050793
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]-N-propan-2-ylacetamide
CID 62035212
2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone
CID 43219886
2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62051688
2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone
CID 63700749
2-[methyl(2-methylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 63965089
2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 62029393
2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone
CID 63711390
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 170895828
1-(3-nitrophenyl)hexan-1-one
CID 12026868
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone (CID 63699021) is 2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone is CN(C)CCCN(C)CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone?
The InChIKey is XSBJZFKNRJKDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-15(2)8-5-9-16(3)11-14(18)12-6-4-7-13(10-12)17(19)20/h4,6-7,10H,5,8-9,11H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone?
2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone has a molecular weight of 279.34 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 63699021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).