2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol

C15H24N2O4 — CID 80731790

IUPAC2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol
SMILESCCC(CC)(CO)Nc1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-5-15(6-2,10-18)16-12-7-13(17(19)20)9-14(8-12)21-11(3)4/h7-9,11,16,18H,5-6,10H2,1-4H3
InChIKeyFYUBKRWCTBXIPI-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.35
Rot. Bonds8

About 2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol

2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol (PubChem CID 80731790) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol
PubChem CID80731790
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol
SMILESCCC(CC)(CO)Nc1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-5-15(6-2,10-18)16-12-7-13(17(19)20)9-14(8-12)21-11(3)4/h7-9,11,16,18H,5-6,10H2,1-4H3
InChIKeyFYUBKRWCTBXIPI-UHFFFAOYSA-N
XLogP3.35
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.35
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-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol
CID 107866172
2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
CID 80731789
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80803479
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241
2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol
CID 107868534
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491
2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
CID 80743047
N-(1-methoxypropan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80722068

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol?
The IUPAC name of 2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol (CID 80731790) is 2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol.
What is the SMILES notation for 2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol?
The canonical SMILES for 2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol is CCC(CC)(CO)Nc1cc(OC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol?
The InChIKey is FYUBKRWCTBXIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-5-15(6-2,10-18)16-12-7-13(17(19)20)9-14(8-12)21-11(3)4/h7-9,11,16,18H,5-6,10H2,1-4H3.
What are the key properties of 2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol?
2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol has a molecular weight of 296.37 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol is sourced from PubChem (CID 80731790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).