2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol

C15H24N2O4 — CID 80731789

IUPAC2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
SMILESCCCOc1cc(NC(CC)(CC)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-4-7-21-14-9-12(8-13(10-14)17(19)20)16-15(5-2,6-3)11-18/h8-10,16,18H,4-7,11H2,1-3H3
InChIKeyGCNHGBBOEZJBCV-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.35
Rot. Bonds9

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

2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol (PubChem CID 80731789) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
PubChem CID80731789
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
SMILESCCCOc1cc(NC(CC)(CC)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-4-7-21-14-9-12(8-13(10-14)17(19)20)16-15(5-2,6-3)11-18/h8-10,16,18H,4-7,11H2,1-3H3
InChIKeyGCNHGBBOEZJBCV-UHFFFAOYSA-N
XLogP3.35
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
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-propan-2-yloxyanilino)butan-1-ol
CID 80731790
2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80803479
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192
2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol
CID 107868534
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
CID 106307220
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid
CID 80738123
4-(3-nitro-5-propoxyanilino)pentan-1-ol
CID 80724212
2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol
CID 106891538

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol?
The IUPAC name of 2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol (CID 80731789) is 2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol.
What is the SMILES notation for 2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol?
The canonical SMILES for 2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol is CCCOc1cc(NC(CC)(CC)CO)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol?
The InChIKey is GCNHGBBOEZJBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-4-7-21-14-9-12(8-13(10-14)17(19)20)16-15(5-2,6-3)11-18/h8-10,16,18H,4-7,11H2,1-3H3.
What are the key properties of 2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol?
2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol has a molecular weight of 296.37 g/mol, XLogP of 3.35, 9 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-propoxyanilino)butan-1-ol is sourced from PubChem (CID 80731789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).