5-(5-methoxy-2-nitroanilino)pentan-1-ol

C12H18N2O4 — CID 107302413

IUPAC5-(5-methoxy-2-nitroanilino)pentan-1-ol
SMILESCOc1ccc([N+](=O)[O-])c(NCCCCCO)c1
InChIInChI=1S/C12H18N2O4/c1-18-10-5-6-12(14(16)17)11(9-10)13-7-3-2-4-8-15/h5-6,9,13,15H,2-4,7-8H2,1H3
InChIKeyOXPPUYDGQGSOGP-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.18
Rot. Bonds8

About 5-(5-methoxy-2-nitroanilino)pentan-1-ol

5-(5-methoxy-2-nitroanilino)pentan-1-ol (PubChem CID 107302413) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-(5-methoxy-2-nitroanilino)pentan-1-ol.

Molecular Properties

Compound Name5-(5-methoxy-2-nitroanilino)pentan-1-ol
PubChem CID107302413
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5-(5-methoxy-2-nitroanilino)pentan-1-ol
SMILESCOc1ccc([N+](=O)[O-])c(NCCCCCO)c1
InChIInChI=1S/C12H18N2O4/c1-18-10-5-6-12(14(16)17)11(9-10)13-7-3-2-4-8-15/h5-6,9,13,15H,2-4,7-8H2,1H3
InChIKeyOXPPUYDGQGSOGP-UHFFFAOYSA-N
XLogP2.18
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
CID 107302435
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid
CID 104683135
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594309
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
CID 107849465
N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline
CID 115657655

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-2-nitroanilino)pentan-1-ol?
The IUPAC name of 5-(5-methoxy-2-nitroanilino)pentan-1-ol (CID 107302413) is 5-(5-methoxy-2-nitroanilino)pentan-1-ol.
What is the SMILES notation for 5-(5-methoxy-2-nitroanilino)pentan-1-ol?
The canonical SMILES for 5-(5-methoxy-2-nitroanilino)pentan-1-ol is COc1ccc([N+](=O)[O-])c(NCCCCCO)c1.
What is the InChIKey of 5-(5-methoxy-2-nitroanilino)pentan-1-ol?
The InChIKey is OXPPUYDGQGSOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-18-10-5-6-12(14(16)17)11(9-10)13-7-3-2-4-8-15/h5-6,9,13,15H,2-4,7-8H2,1H3.
What are the key properties of 5-(5-methoxy-2-nitroanilino)pentan-1-ol?
5-(5-methoxy-2-nitroanilino)pentan-1-ol has a molecular weight of 254.29 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-2-nitroanilino)pentan-1-ol is sourced from PubChem (CID 107302413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).