6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol

C15H24N2O4 — CID 107848875

IUPAC6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol
SMILESCC(C)Oc1cccc(NCCCCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O4/c1-12(2)21-14-9-7-8-13(15(14)17(19)20)16-10-5-3-4-6-11-18/h7-9,12,16,18H,3-6,10-11H2,1-2H3
InChIKeyGGQVCXYAFDVVRB-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.35
Rot. Bonds10

About 6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol

6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol (PubChem CID 107848875) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol.

Molecular Properties

Compound Name6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol
PubChem CID107848875
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol
SMILESCC(C)Oc1cccc(NCCCCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O4/c1-12(2)21-14-9-7-8-13(15(14)17(19)20)16-10-5-3-4-6-11-18/h7-9,12,16,18H,3-6,10-11H2,1-2H3
InChIKeyGGQVCXYAFDVVRB-UHFFFAOYSA-N
XLogP3.35
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
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': '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

4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol
CID 106842771
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
3-but-3-yn-2-yloxy-2-nitro-N-propylaniline
CID 106795368
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 113393164
3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764
1-fluoro-2-nitro-3-propan-2-yloxybenzene
CID 53255569
3-(2-hydroxyethylamino)-2-nitrophenol
CID 18984055
5-[3-(methylamino)-2-nitroanilino]pentan-2-ol
CID 106138125
3-hydrazinyl-N-(5-methylhexyl)-2-nitroaniline
CID 115327795
5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol
CID 106138170
1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine
CID 80796438
2-[2-[3-[2-(2-hydroxyethoxy)ethylamino]-2-nitroanilino]ethoxy]ethanol
CID 54067877

Frequently Asked Questions

What is the IUPAC name of 6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol?
The IUPAC name of 6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol (CID 107848875) is 6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol.
What is the SMILES notation for 6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol?
The canonical SMILES for 6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol is CC(C)Oc1cccc(NCCCCCCO)c1[N+](=O)[O-].
What is the InChIKey of 6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol?
The InChIKey is GGQVCXYAFDVVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-12(2)21-14-9-7-8-13(15(14)17(19)20)16-10-5-3-4-6-11-18/h7-9,12,16,18H,3-6,10-11H2,1-2H3.
What are the key properties of 6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol?
6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol has a molecular weight of 296.37 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol is sourced from PubChem (CID 107848875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).