4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol

C13H20N2O4 — CID 106842771

IUPAC4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol
SMILESCC(C)Oc1cccc(NCCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-10(2)19-12-7-5-6-11(13(12)15(17)18)14-8-3-4-9-16/h5-7,10,14,16H,3-4,8-9H2,1-2H3
InChIKeyKXQWDNICDFNVPY-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.57
Rot. Bonds8

About 4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol

4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol (PubChem CID 106842771) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol.

Molecular Properties

Compound Name4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol
PubChem CID106842771
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol
SMILESCC(C)Oc1cccc(NCCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-10(2)19-12-7-5-6-11(13(12)15(17)18)14-8-3-4-9-16/h5-7,10,14,16H,3-4,8-9H2,1-2H3
InChIKeyKXQWDNICDFNVPY-UHFFFAOYSA-N
XLogP2.57
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.57
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

6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol
CID 107848875
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 4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol?
The IUPAC name of 4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol (CID 106842771) is 4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol.
What is the SMILES notation for 4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol?
The canonical SMILES for 4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol is CC(C)Oc1cccc(NCCCCO)c1[N+](=O)[O-].
What is the InChIKey of 4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol?
The InChIKey is KXQWDNICDFNVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-10(2)19-12-7-5-6-11(13(12)15(17)18)14-8-3-4-9-16/h5-7,10,14,16H,3-4,8-9H2,1-2H3.
What are the key properties of 4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol?
4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol has a molecular weight of 268.31 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol is sourced from PubChem (CID 106842771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).