N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline

C14H20N2O5 — CID 106404833

IUPACN-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline
SMILESC=CCCOCCNc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-4-5-7-21-8-6-15-11-9-13(19-2)14(20-3)10-12(11)16(17)18/h4,9-10,15H,1,5-8H2,2-3H3
InChIKeyJGGZYIKWFJHSMA-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.62
Rot. Bonds10

About N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline

N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline (PubChem CID 106404833) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline
PubChem CID106404833
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC NameN-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline
SMILESC=CCCOCCNc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-4-5-7-21-8-6-15-11-9-13(19-2)14(20-3)10-12(11)16(17)18/h4,9-10,15H,1,5-8H2,2-3H3
InChIKeyJGGZYIKWFJHSMA-UHFFFAOYSA-N
XLogP2.62
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline
CID 103853707
4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
CID 83005885
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde
CID 106405179
4-(2-but-3-enoxyethylamino)-3-nitrobenzamide
CID 103853769
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
2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79457753
4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809312
2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 106401992

Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline?
The IUPAC name of N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline (CID 106404833) is N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline.
What is the SMILES notation for N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline?
The canonical SMILES for N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline is C=CCCOCCNc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline?
The InChIKey is JGGZYIKWFJHSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-4-5-7-21-8-6-15-11-9-13(19-2)14(20-3)10-12(11)16(17)18/h4,9-10,15H,1,5-8H2,2-3H3.
What are the key properties of N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline?
N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline has a molecular weight of 296.32 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline is sourced from PubChem (CID 106404833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).