2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide

C12H18N4O3 — CID 107350837

IUPAC2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide
SMILESCCNc1c(CN(C)CC(N)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-3-14-12-9(7-15(2)8-11(13)17)5-4-6-10(12)16(18)19/h4-6,14H,3,7-8H2,1-2H3,(H2,13,17)
InChIKeyKBJSAEBIEUWDGD-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.94
Rot. Bonds7

About 2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide

2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide (PubChem CID 107350837) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide.

Molecular Properties

Compound Name2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide
PubChem CID107350837
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide
SMILESCCNc1c(CN(C)CC(N)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-3-14-12-9(7-15(2)8-11(13)17)5-4-6-10(12)16(18)19/h4-6,14H,3,7-8H2,1-2H3,(H2,13,17)
InChIKeyKBJSAEBIEUWDGD-UHFFFAOYSA-N
XLogP0.94
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
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-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
CID 107351567
N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline
CID 107350917
N-ethyl-2-[[2-methoxyethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351162
N-ethyl-2-[(2-hydrazinyl-3-nitrophenyl)methyl-methylamino]acetamide
CID 107352926
N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline
CID 107350686
2-[ethyl-[(2-hydrazinyl-3-nitrophenyl)methyl]amino]acetamide
CID 107353155
N-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351108
N-ethyl-2-[[methyl(3-methylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107350896
2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile
CID 107350737
N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine
CID 107351328
3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 107351214

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide?
The IUPAC name of 2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide (CID 107350837) is 2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide.
What is the SMILES notation for 2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide?
The canonical SMILES for 2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide is CCNc1c(CN(C)CC(N)=O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide?
The InChIKey is KBJSAEBIEUWDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-3-14-12-9(7-15(2)8-11(13)17)5-4-6-10(12)16(18)19/h4-6,14H,3,7-8H2,1-2H3,(H2,13,17).
What are the key properties of 2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide?
2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide has a molecular weight of 266.30 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide is sourced from PubChem (CID 107350837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).