2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone

C15H20N2O4 — CID 63711390

IUPAC2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone
SMILESCN(CC(=O)c1cccc([N+](=O)[O-])c1)CC1CCOCC1
InChIInChI=1S/C15H20N2O4/c1-16(10-12-5-7-21-8-6-12)11-15(18)13-3-2-4-14(9-13)17(19)20/h2-4,9,12H,5-8,10-11H2,1H3
InChIKeyZECBZNUZPCWHBB-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.14
Rot. Bonds6

About 2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone

2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone (PubChem CID 63711390) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone
PubChem CID63711390
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone
SMILESCN(CC(=O)c1cccc([N+](=O)[O-])c1)CC1CCOCC1
InChIInChI=1S/C15H20N2O4/c1-16(10-12-5-7-21-8-6-12)11-15(18)13-3-2-4-14(9-13)17(19)20/h2-4,9,12H,5-8,10-11H2,1H3
InChIKeyZECBZNUZPCWHBB-UHFFFAOYSA-N
XLogP2.14
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.14
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-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone
CID 63699021
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]-N-propan-2-ylacetamide
CID 62035212
2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62051688
2-[methyl(2-methylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 63965089
1-(2-bromophenyl)-2-[methyl(oxan-4-ylmethyl)amino]ethanone
CID 63713643
2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63712474
2-[methyl(oxan-4-ylmethyl)amino]-1-(5-methylthiophen-2-yl)ethanone
CID 55226241
1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone
CID 61431815
2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 63632659
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone (CID 63711390) is 2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone is CN(CC(=O)c1cccc([N+](=O)[O-])c1)CC1CCOCC1.
What is the InChIKey of 2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone?
The InChIKey is ZECBZNUZPCWHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-16(10-12-5-7-21-8-6-12)11-15(18)13-3-2-4-14(9-13)17(19)20/h2-4,9,12H,5-8,10-11H2,1H3.
What are the key properties of 2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone?
2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone has a molecular weight of 292.33 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 63711390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).