4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline

C13H14N2O3 — CID 43764272

IUPAC4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline
SMILESCCc1ccc(NCc2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H14N2O3/c1-2-10-3-5-11(6-4-10)14-9-12-7-8-13(18-12)15(16)17/h3-8,14H,2,9H2,1H3
InChIKeyLMSWTRQOFWBEOR-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.36
Rot. Bonds5

About 4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline

4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline (PubChem CID 43764272) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline
PubChem CID43764272
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline
SMILESCCc1ccc(NCc2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H14N2O3/c1-2-10-3-5-11(6-4-10)14-9-12-7-8-13(18-12)15(16)17/h3-8,14H,2,9H2,1H3
InChIKeyLMSWTRQOFWBEOR-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

N-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 43760615
N,N-dimethyl-4-[(5-nitrofuran-2-yl)methylamino]benzamide
CID 43780630
methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate
CID 43222339
2-N,2-N-diethyl-5-N-[(5-nitrofuran-2-yl)methyl]pyridine-2,5-diamine
CID 43783660
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
6-bromo-N-[(5-nitrofuran-2-yl)methyl]naphthalen-2-amine
CID 81266383
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338
N-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide
CID 43771752
N-methyl-3-[(5-nitrofuran-2-yl)methylamino]benzamide
CID 43767535
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904590
2,4-difluoro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43763852
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline?
The IUPAC name of 4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline (CID 43764272) is 4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline.
What is the SMILES notation for 4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline?
The canonical SMILES for 4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline is CCc1ccc(NCc2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline?
The InChIKey is LMSWTRQOFWBEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-10-3-5-11(6-4-10)14-9-12-7-8-13(18-12)15(16)17/h3-8,14H,2,9H2,1H3.
What are the key properties of 4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline?
4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline 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-[(5-nitrofuran-2-yl)methyl]aniline is sourced from PubChem (CID 43764272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).