N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline

C15H24N2O4 — CID 80732434

IUPACN-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NC(COC)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-5-6-21-14-8-12(7-13(9-14)17(18)19)16-15(10-20-4)11(2)3/h7-9,11,15-16H,5-6,10H2,1-4H3
InChIKeyHKQPEYBPRHUEAP-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.47
Rot. Bonds9

About N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline

N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline (PubChem CID 80732434) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline.

Molecular Properties

Compound NameN-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline
PubChem CID80732434
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC NameN-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NC(COC)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-5-6-21-14-8-12(7-13(9-14)17(18)19)16-15(10-20-4)11(2)3/h7-9,11,15-16H,5-6,10H2,1-4H3
InChIKeyHKQPEYBPRHUEAP-UHFFFAOYSA-N
XLogP3.47
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
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

N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline
CID 80725255
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
4-(3-nitro-5-propoxyanilino)pentan-1-ol
CID 80724212
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline
CID 80724710
N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
CID 104828781
N-(1-methoxypropan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80722068
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
2-methyl-4-(3-nitro-5-propoxyanilino)butanoic acid
CID 80743193
N-(1-methoxy-3-methylbutan-2-yl)-5-nitropyrimidin-2-amine
CID 65048694
2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
CID 80742783
N-methyl-3-(2-methylpentoxy)-5-nitroaniline
CID 103286343

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline?
The IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline (CID 80732434) is N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline.
What is the SMILES notation for N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline?
The canonical SMILES for N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline is CCCOc1cc(NC(COC)C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline?
The InChIKey is HKQPEYBPRHUEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-5-6-21-14-8-12(7-13(9-14)17(18)19)16-15(10-20-4)11(2)3/h7-9,11,15-16H,5-6,10H2,1-4H3.
What are the key properties of N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline?
N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline has a molecular weight of 296.37 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline is sourced from PubChem (CID 80732434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).