4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline

C13H14N2O3 — CID 63204548

IUPAC4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline
SMILESCCc1ccc(NCc2ccoc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-2-11-3-4-12(7-13(11)15(16)17)14-8-10-5-6-18-9-10/h3-7,9,14H,2,8H2,1H3
InChIKeyHHZBPQLGVVLFKD-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.36
Rot. Bonds5

About 4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline

4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline (PubChem CID 63204548) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline.

Molecular Properties

Compound Name4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline
PubChem CID63204548
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline
SMILESCCc1ccc(NCc2ccoc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-2-11-3-4-12(7-13(11)15(16)17)14-8-10-5-6-18-9-10/h3-7,9,14H,2,8H2,1H3
InChIKeyHHZBPQLGVVLFKD-UHFFFAOYSA-N
XLogP3.36
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.36
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

4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline
CID 55163988
4-bromo-N-(furan-3-ylmethyl)-3-nitroaniline
CID 79768212
4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 55109940
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline
CID 105401310
N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline
CID 63445324
N-butyl-4-ethyl-3-nitroaniline
CID 43733217
4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66413517
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline
CID 63445406
4-fluoro-N-(furan-3-ylmethyl)-3-methylaniline
CID 63204789
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline?
The IUPAC name of 4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline (CID 63204548) is 4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline.
What is the SMILES notation for 4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline?
The canonical SMILES for 4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline is CCc1ccc(NCc2ccoc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline?
The InChIKey is HHZBPQLGVVLFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-11-3-4-12(7-13(11)15(16)17)14-8-10-5-6-18-9-10/h3-7,9,14H,2,8H2,1H3.
What are the key properties of 4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline?
4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline has a molecular weight of 246.27 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline is sourced from PubChem (CID 63204548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).