1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol

C13H19ClN2O3 — CID 115556218

IUPAC1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol
SMILESCCN(CC(C)(C)O)c1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H19ClN2O3/c1-5-15(8-13(3,4)17)11-7-10(14)12(16(18)19)6-9(11)2/h6-7,17H,5,8H2,1-4H3
InChIKeyREJUUAMZHDSCGX-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.15
Rot. Bonds5

About 1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol

1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol (PubChem CID 115556218) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol
PubChem CID115556218
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol
SMILESCCN(CC(C)(C)O)c1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H19ClN2O3/c1-5-15(8-13(3,4)17)11-7-10(14)12(16(18)19)6-9(11)2/h6-7,17H,5,8H2,1-4H3
InChIKeyREJUUAMZHDSCGX-UHFFFAOYSA-N
XLogP3.15
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.15
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

1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
CID 133313173
5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid
CID 79378217
2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid
CID 115555395
1-[(3-chloro-5-nitro-2-pyridinyl)-ethylamino]-2-methylpropan-2-ol
CID 113238823
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 79377667
1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene
CID 56992305
4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine
CID 115556138
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile
CID 78962154
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol
CID 79389692

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol?
The IUPAC name of 1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol (CID 115556218) is 1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol is CCN(CC(C)(C)O)c1cc(Cl)c([N+](=O)[O-])cc1C.
What is the InChIKey of 1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol?
The InChIKey is REJUUAMZHDSCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-5-15(8-13(3,4)17)11-7-10(14)12(16(18)19)6-9(11)2/h6-7,17H,5,8H2,1-4H3.
What are the key properties of 1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol?
1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol has a molecular weight of 286.76 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol is sourced from PubChem (CID 115556218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).