3-(3-ethoxy-5-nitroanilino)butan-1-ol

C12H18N2O4 — CID 83186674

IUPAC3-(3-ethoxy-5-nitroanilino)butan-1-ol
SMILESCCOc1cc(NC(C)CCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-3-18-12-7-10(13-9(2)4-5-15)6-11(8-12)14(16)17/h6-9,13,15H,3-5H2,1-2H3
InChIKeyQUJDKAXGTJLMES-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.18
Rot. Bonds7

About 3-(3-ethoxy-5-nitroanilino)butan-1-ol

3-(3-ethoxy-5-nitroanilino)butan-1-ol (PubChem CID 83186674) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(3-ethoxy-5-nitroanilino)butan-1-ol.

Molecular Properties

Compound Name3-(3-ethoxy-5-nitroanilino)butan-1-ol
PubChem CID83186674
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-(3-ethoxy-5-nitroanilino)butan-1-ol
SMILESCCOc1cc(NC(C)CCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-3-18-12-7-10(13-9(2)4-5-15)6-11(8-12)14(16)17/h6-9,13,15H,3-5H2,1-2H3
InChIKeyQUJDKAXGTJLMES-UHFFFAOYSA-N
XLogP2.18
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.18
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-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
CID 80742783
4-(3-nitro-5-propoxyanilino)pentan-1-ol
CID 80724212
N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
CID 104828781
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline
CID 80725255
1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
CID 106287569
3-(3-methoxy-5-nitroanilino)butanoic acid
CID 80738205
3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 80731660
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491
2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide
CID 80724693
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-5-nitroanilino)butan-1-ol?
The IUPAC name of 3-(3-ethoxy-5-nitroanilino)butan-1-ol (CID 83186674) is 3-(3-ethoxy-5-nitroanilino)butan-1-ol.
What is the SMILES notation for 3-(3-ethoxy-5-nitroanilino)butan-1-ol?
The canonical SMILES for 3-(3-ethoxy-5-nitroanilino)butan-1-ol is CCOc1cc(NC(C)CCO)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-ethoxy-5-nitroanilino)butan-1-ol?
The InChIKey is QUJDKAXGTJLMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-18-12-7-10(13-9(2)4-5-15)6-11(8-12)14(16)17/h6-9,13,15H,3-5H2,1-2H3.
What are the key properties of 3-(3-ethoxy-5-nitroanilino)butan-1-ol?
3-(3-ethoxy-5-nitroanilino)butan-1-ol has a molecular weight of 254.29 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-5-nitroanilino)butan-1-ol is sourced from PubChem (CID 83186674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).