4-(3-nitro-5-propoxyanilino)pentan-1-ol

C14H22N2O4 — CID 80724212

IUPAC4-(3-nitro-5-propoxyanilino)pentan-1-ol
SMILESCCCOc1cc(NC(C)CCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-3-7-20-14-9-12(8-13(10-14)16(18)19)15-11(2)5-4-6-17/h8-11,15,17H,3-7H2,1-2H3
InChIKeyZTBYMJSNYTVYPC-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.96
Rot. Bonds9

About 4-(3-nitro-5-propoxyanilino)pentan-1-ol

4-(3-nitro-5-propoxyanilino)pentan-1-ol (PubChem CID 80724212) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(3-nitro-5-propoxyanilino)pentan-1-ol.

Molecular Properties

Compound Name4-(3-nitro-5-propoxyanilino)pentan-1-ol
PubChem CID80724212
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-(3-nitro-5-propoxyanilino)pentan-1-ol
SMILESCCCOc1cc(NC(C)CCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-3-7-20-14-9-12(8-13(10-14)16(18)19)15-11(2)5-4-6-17/h8-11,15,17H,3-7H2,1-2H3
InChIKeyZTBYMJSNYTVYPC-UHFFFAOYSA-N
XLogP2.96
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.96
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

3-(3-ethoxy-5-nitroanilino)butan-1-ol
CID 83186674
N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline
CID 80725255
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline
CID 80732434
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
CID 106307220
2-methyl-4-(3-nitro-5-propoxyanilino)butanoic acid
CID 80743193
2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
CID 80742783
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
CID 80731789
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046
N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline
CID 80724710
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitro-5-propoxyanilino)pentan-1-ol?
The IUPAC name of 4-(3-nitro-5-propoxyanilino)pentan-1-ol (CID 80724212) is 4-(3-nitro-5-propoxyanilino)pentan-1-ol.
What is the SMILES notation for 4-(3-nitro-5-propoxyanilino)pentan-1-ol?
The canonical SMILES for 4-(3-nitro-5-propoxyanilino)pentan-1-ol is CCCOc1cc(NC(C)CCCO)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitro-5-propoxyanilino)pentan-1-ol?
The InChIKey is ZTBYMJSNYTVYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-3-7-20-14-9-12(8-13(10-14)16(18)19)15-11(2)5-4-6-17/h8-11,15,17H,3-7H2,1-2H3.
What are the key properties of 4-(3-nitro-5-propoxyanilino)pentan-1-ol?
4-(3-nitro-5-propoxyanilino)pentan-1-ol has a molecular weight of 282.34 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-5-propoxyanilino)pentan-1-ol is sourced from PubChem (CID 80724212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).