3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline

C13H20N2O3 — CID 55232742

IUPAC3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])c(OC)c1)C(C)C
InChIInChI=1S/C13H20N2O3/c1-5-11(9(2)3)14-10-6-7-12(15(16)17)13(8-10)18-4/h6-9,11,14H,5H2,1-4H3
InChIKeyBPYFVMZKDZZDLZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.45
Rot. Bonds6

About 3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline

3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline (PubChem CID 55232742) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline.

Molecular Properties

Compound Name3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
PubChem CID55232742
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])c(OC)c1)C(C)C
InChIInChI=1S/C13H20N2O3/c1-5-11(9(2)3)14-10-6-7-12(15(16)17)13(8-10)18-4/h6-9,11,14H,5H2,1-4H3
InChIKeyBPYFVMZKDZZDLZ-UHFFFAOYSA-N
XLogP3.45
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hexan-3-yl-3-methoxy-4-nitroaniline
CID 63671484
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003071
2-fluoro-5-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 103883296
(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol
CID 79246995
3-(3-methoxy-4-nitroanilino)butanamide
CID 115684995
4-ethoxy-3-methoxy-N-(2-methylpentan-3-yl)aniline
CID 43785298
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
N-(2-methylpentan-3-yl)-4-nitroaniline
CID 43785816
4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline
CID 106546212
6-methoxy-N-(2-methylpentan-3-yl)-3-nitropyridin-2-amine
CID 79883263
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline?
The IUPAC name of 3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline (CID 55232742) is 3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline.
What is the SMILES notation for 3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline?
The canonical SMILES for 3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline is CCC(Nc1ccc([N+](=O)[O-])c(OC)c1)C(C)C.
What is the InChIKey of 3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline?
The InChIKey is BPYFVMZKDZZDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-5-11(9(2)3)14-10-6-7-12(15(16)17)13(8-10)18-4/h6-9,11,14H,5H2,1-4H3.
What are the key properties of 3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline?
3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline has a molecular weight of 252.31 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline is sourced from PubChem (CID 55232742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).