2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone

C14H20N2O4 — CID 62029393

IUPAC2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone
SMILESCC(C)N(CCCO)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-11(2)15(7-4-8-17)10-14(18)12-5-3-6-13(9-12)16(19)20/h3,5-6,9,11,17H,4,7-8,10H2,1-2H3
InChIKeyNYZQQQYVWRYEPU-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.87
Rot. Bonds8

About 2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone

2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone (PubChem CID 62029393) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone
PubChem CID62029393
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone
SMILESCC(C)N(CCCO)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-11(2)15(7-4-8-17)10-14(18)12-5-3-6-13(9-12)16(19)20/h3,5-6,9,11,17H,4,7-8,10H2,1-2H3
InChIKeyNYZQQQYVWRYEPU-UHFFFAOYSA-N
XLogP1.87
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
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-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-methylphenyl)ethanone
CID 62030544
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone
CID 63699021
2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone
CID 43219886
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]-N-propan-2-ylacetamide
CID 62035212
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]acetamide
CID 62050793
2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone
CID 82101589
3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62035133
2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62051688
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
2-[methyl(2-methylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 63965089
1-(3-nitrophenyl)hexan-1-one
CID 12026868

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone (CID 62029393) is 2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone is CC(C)N(CCCO)CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone?
The InChIKey is NYZQQQYVWRYEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-11(2)15(7-4-8-17)10-14(18)12-5-3-6-13(9-12)16(19)20/h3,5-6,9,11,17H,4,7-8,10H2,1-2H3.
What are the key properties of 2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone?
2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone has a molecular weight of 280.32 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 62029393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).