ethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C14H22N3O3+ — CID 8792715

IUPACethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)NC(C)C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-4-16(10-14(18)15-11(2)3)9-12-7-5-6-8-13(12)17(19)20/h5-8,11H,4,9-10H2,1-3H3,(H,15,18)/p+1
InChIKeyMFARMTCXFIITAV-UHFFFAOYSA-O
MW280.35 g/mol
LogP0.52
Rot. Bonds7

About ethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

ethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 8792715) has the molecular formula C14H22N3O3+ and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Nameethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID8792715
Molecular FormulaC14H22N3O3+
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Nameethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)NC(C)C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-4-16(10-14(18)15-11(2)3)9-12-7-5-6-8-13(12)17(19)20/h5-8,11H,4,9-10H2,1-3H3,(H,15,18)/p+1
InChIKeyMFARMTCXFIITAV-UHFFFAOYSA-O
XLogP0.52
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-nitrophenyl)ethylamino]-N-propan-2-ylacetamide
CID 63062439
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate
CID 7832920
2-(2-nitrophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 874422
2-(2-nitrophenyl)-N-pentan-3-ylacetamide
CID 884922
N-(1-hydroxypropan-2-yl)-2-(2-nitrophenyl)acetamide
CID 43418816
[2-(benzylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8907146
2-[[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbenzamide
CID 3939264
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide
CID 103602216
N-[(2S)-2-hydroxypropyl]-2-(2-nitrophenyl)acetamide
CID 83030865
N-(1-amino-3-methylbutan-2-yl)-2-(2-nitrophenyl)acetamide
CID 65192594
2-(2-nitrophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 51157947
3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115586544

Frequently Asked Questions

What is the IUPAC name of ethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of ethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 8792715) is ethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for ethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for ethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC[NH+](CC(=O)NC(C)C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is MFARMTCXFIITAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N3O3/c1-4-16(10-14(18)15-11(2)3)9-12-7-5-6-8-13(12)17(19)20/h5-8,11H,4,9-10H2,1-3H3,(H,15,18)/p+1.
What are the key properties of ethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
ethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 280.35 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 8792715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).