N,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline

C15H17N3O3 — CID 832284

IUPACN,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline
SMILESCCN(CC)c1ccc(/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C15H17N3O3/c1-3-17(4-2)13-7-5-12(6-8-13)16-11-14-9-10-15(21-14)18(19)20/h5-11H,3-4H2,1-2H3/b16-11+
InChIKeyKSMBRGBSUIRMHW-LFIBNONCSA-N
MW287.32 g/mol
LogP3.78
Rot. Bonds6

About N,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline

N,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline (PubChem CID 832284) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline
PubChem CID832284
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline
SMILESCCN(CC)c1ccc(/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C15H17N3O3/c1-3-17(4-2)13-7-5-12(6-8-13)16-11-14-9-10-15(21-14)18(19)20/h5-11H,3-4H2,1-2H3/b16-11+
InChIKeyKSMBRGBSUIRMHW-LFIBNONCSA-N
XLogP3.78
TPSA71.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

Aniline, N-(5-nitrofurfurylidene)-
CID 9077
(1E)-1-[(5-nitrofuran-2-yl)methylidene]-2-phenylhydrazine
CID 9582434
4-(furan-2-ylmethylideneamino)-N,N-dimethylaniline
CID 781698
N,N-dimethyl-4-[(5-methylfuran-2-yl)methylideneamino]aniline
CID 781700
N-methyl-1-(5-nitrofuran-2-yl)methanimine oxide
CID 2129479
N-methyl-1-(5-nitrofuran-2-yl)methanimine oxide
CID 2330225
Methyl-[(5-nitro-2-furyl)methyleneamino]-phenyl-amine
CID 5333847
N-[(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 6902526
2-anilino-N'-({5-nitro-2-furyl}methylene)acetohydrazide
CID 9564693
N,N'-(1R,2S)-cyclohexane-1,2-diylbis{N-[(Z)-(5-nitrofuran-2-yl)methylidene]amine oxide}
CID 16410318
N-tert-butyl-1-(5-nitrofuran-2-yl)methanimine oxide
CID 164611741
N-benzyl-1-(5-nitrofuran-2-yl)methanimine oxide
CID 164627975

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline?
The IUPAC name of N,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline (CID 832284) is N,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline.
What is the SMILES notation for N,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline?
The canonical SMILES for N,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline is CCN(CC)c1ccc(/N=C/c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of N,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline?
The InChIKey is KSMBRGBSUIRMHW-LFIBNONCSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-17(4-2)13-7-5-12(6-8-13)16-11-14-9-10-15(21-14)18(19)20/h5-11H,3-4H2,1-2H3/b16-11+.
What are the key properties of N,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline?
N,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline has a molecular weight of 287.32 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(5-nitrofuran-2-yl)methylideneamino]aniline is sourced from PubChem (CID 832284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).