N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline

C14H20N2O4 — CID 103731175

IUPACN-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NCCOCC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-2-20-14-9-12(5-6-13(14)16(17)18)15-7-8-19-10-11-3-4-11/h5-6,9,11,15H,2-4,7-8,10H2,1H3
InChIKeyJJYFANGFSWGNGF-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.83
Rot. Bonds9

About N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline

N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline (PubChem CID 103731175) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline
PubChem CID103731175
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NCCOCC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-2-20-14-9-12(5-6-13(14)16(17)18)15-7-8-19-10-11-3-4-11/h5-6,9,11,15H,2-4,7-8,10H2,1H3
InChIKeyJJYFANGFSWGNGF-UHFFFAOYSA-N
XLogP2.83
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline
CID 103718704
3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 115698526
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849
4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile
CID 103746183
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 115885984
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
CID 63669790
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline?
The IUPAC name of N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline (CID 103731175) is N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline.
What is the SMILES notation for N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline?
The canonical SMILES for N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline is CCOc1cc(NCCOCC2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline?
The InChIKey is JJYFANGFSWGNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-20-14-9-12(5-6-13(14)16(17)18)15-7-8-19-10-11-3-4-11/h5-6,9,11,15H,2-4,7-8,10H2,1H3.
What are the key properties of N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline?
N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline has a molecular weight of 280.32 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline is sourced from PubChem (CID 103731175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).