N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline

C15H24N2O4 — CID 83003071

IUPACN-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline
SMILESCOCC(Nc1ccc([N+](=O)[O-])c(OC(C)C)c1)C(C)C
InChIInChI=1S/C15H24N2O4/c1-10(2)13(9-20-5)16-12-6-7-14(17(18)19)15(8-12)21-11(3)4/h6-8,10-11,13,16H,9H2,1-5H3
InChIKeyPHCOPTXIUPAGQY-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.46
Rot. Bonds8

About N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline

N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline (PubChem CID 83003071) 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)-4-nitro-3-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline
PubChem CID83003071
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC NameN-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline
SMILESCOCC(Nc1ccc([N+](=O)[O-])c(OC(C)C)c1)C(C)C
InChIInChI=1S/C15H24N2O4/c1-10(2)13(9-20-5)16-12-6-7-14(17(18)19)15(8-12)21-11(3)4/h6-8,10-11,13,16H,9H2,1-5H3
InChIKeyPHCOPTXIUPAGQY-UHFFFAOYSA-N
XLogP3.46
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.46
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-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol
CID 83013242
3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742
methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate
CID 83003318
N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 83037133
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline
CID 106546212
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003069
(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol
CID 79246995
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline?
The IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline (CID 83003071) is N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline.
What is the SMILES notation for N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline?
The canonical SMILES for N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline is COCC(Nc1ccc([N+](=O)[O-])c(OC(C)C)c1)C(C)C.
What is the InChIKey of N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline?
The InChIKey is PHCOPTXIUPAGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-10(2)13(9-20-5)16-12-6-7-14(17(18)19)15(8-12)21-11(3)4/h6-8,10-11,13,16H,9H2,1-5H3.
What are the key properties of N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline?
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline has a molecular weight of 296.37 g/mol, XLogP of 3.46, 8 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)-4-nitro-3-propan-2-yloxyaniline is sourced from PubChem (CID 83003071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).