4,5-dimethoxy-2-nitro-N-propylaniline

C11H16N2O4 — CID 83008389

IUPAC4,5-dimethoxy-2-nitro-N-propylaniline
SMILESCCCNc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-4-5-12-8-6-10(16-2)11(17-3)7-9(8)13(14)15/h6-7,12H,4-5H2,1-3H3
InChIKeyGSZLXCSWICGHFS-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.43
Rot. Bonds6

About 4,5-dimethoxy-2-nitro-N-propylaniline

4,5-dimethoxy-2-nitro-N-propylaniline (PubChem CID 83008389) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-propylaniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-propylaniline
PubChem CID83008389
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name4,5-dimethoxy-2-nitro-N-propylaniline
SMILESCCCNc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-4-5-12-8-6-10(16-2)11(17-3)7-9(8)13(14)15/h6-7,12H,4-5H2,1-3H3
InChIKeyGSZLXCSWICGHFS-UHFFFAOYSA-N
XLogP2.43
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
CID 83005885
5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
CID 107302435
4-(4,5-dimethoxy-2-nitroanilino)butanamide
CID 83008392
2-(4,5-dimethoxy-2-nitroanilino)ethylurea
CID 83113274
4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809312
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline
CID 114942777
1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594213
N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline
CID 106404833
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-propylaniline?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-propylaniline (CID 83008389) is 4,5-dimethoxy-2-nitro-N-propylaniline.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-propylaniline?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-propylaniline is CCCNc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-propylaniline?
The InChIKey is GSZLXCSWICGHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-4-5-12-8-6-10(16-2)11(17-3)7-9(8)13(14)15/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 4,5-dimethoxy-2-nitro-N-propylaniline?
4,5-dimethoxy-2-nitro-N-propylaniline has a molecular weight of 240.26 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-propylaniline is sourced from PubChem (CID 83008389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).