1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol

C12H17ClN2O3 — CID 79389494

IUPAC1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
SMILESCCN(CC(C)(C)O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-4-14(8-12(2,3)16)10-6-5-9(13)7-11(10)15(17)18/h5-7,16H,4,8H2,1-3H3
InChIKeyJDKSYABUTUNPHB-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.85
Rot. Bonds5

About 1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol

1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol (PubChem CID 79389494) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
PubChem CID79389494
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
SMILESCCN(CC(C)(C)O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-4-14(8-12(2,3)16)10-6-5-9(13)7-11(10)15(17)18/h5-7,16H,4,8H2,1-3H3
InChIKeyJDKSYABUTUNPHB-UHFFFAOYSA-N
XLogP2.85
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
CID 133313173
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 79377667
1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 115556218
2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819612
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile
CID 78962154
5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid
CID 79378217
N-acetyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 53401332
N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79662177
1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol
CID 79389692
2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 9113455

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol?
The IUPAC name of 1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol (CID 79389494) is 1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol is CCN(CC(C)(C)O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol?
The InChIKey is JDKSYABUTUNPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-4-14(8-12(2,3)16)10-6-5-9(13)7-11(10)15(17)18/h5-7,16H,4,8H2,1-3H3.
What are the key properties of 1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol?
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol has a molecular weight of 272.73 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol is sourced from PubChem (CID 79389494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).