2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline

C13H20N2O3 — CID 43717786

IUPAC2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NC(C)CC(C)C
InChIInChI=1S/C13H20N2O3/c1-9(2)7-10(3)14-12-8-11(15(16)17)5-6-13(12)18-4/h5-6,8-10,14H,7H2,1-4H3
InChIKeyTWYGSWUYZZKNBQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.45
Rot. Bonds6

About 2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline

2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline (PubChem CID 43717786) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline
PubChem CID43717786
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NC(C)CC(C)C
InChIInChI=1S/C13H20N2O3/c1-9(2)7-10(3)14-12-8-11(15(16)17)5-6-13(12)18-4/h5-6,8-10,14H,7H2,1-4H3
InChIKeyTWYGSWUYZZKNBQ-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

2-methoxy-5-nitro-N-pentan-2-ylaniline
CID 43717779
N-hexan-2-yl-2-methoxy-5-nitroaniline
CID 43785353
N-heptan-2-yl-2-methoxy-5-nitroaniline
CID 43717718
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
CID 66093267
2-amino-N-(2-methoxy-5-nitrophenyl)-4-methylpentanamide
CID 43426915
2-methoxy-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43717772
N-benzhydryl-2-methoxy-5-nitroaniline
CID 2489016
2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline
CID 43717785
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 8933751
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-5-nitroaniline
CID 43717791
2-methoxy-5-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43717789

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline?
The IUPAC name of 2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline (CID 43717786) is 2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline.
What is the SMILES notation for 2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline?
The canonical SMILES for 2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline is COc1ccc([N+](=O)[O-])cc1NC(C)CC(C)C.
What is the InChIKey of 2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline?
The InChIKey is TWYGSWUYZZKNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(2)7-10(3)14-12-8-11(15(16)17)5-6-13(12)18-4/h5-6,8-10,14H,7H2,1-4H3.
What are the key properties of 2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline?
2-methoxy-N-(4-methylpentan-2-yl)-5-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 2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline is sourced from PubChem (CID 43717786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).