N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline

C14H16N2O4 — CID 62345097

IUPACN-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
SMILESCCc1ccc(CNc2ccc([N+](=O)[O-])cc2OC)o1
InChIInChI=1S/C14H16N2O4/c1-3-11-5-6-12(20-11)9-15-13-7-4-10(16(17)18)8-14(13)19-2/h4-8,15H,3,9H2,1-2H3
InChIKeyYOKLWDSWRQYUKF-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.37
Rot. Bonds6

About N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline

N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline (PubChem CID 62345097) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
PubChem CID62345097
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC NameN-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
SMILESCCc1ccc(CNc2ccc([N+](=O)[O-])cc2OC)o1
InChIInChI=1S/C14H16N2O4/c1-3-11-5-6-12(20-11)9-15-13-7-4-10(16(17)18)8-14(13)19-2/h4-8,15H,3,9H2,1-2H3
InChIKeyYOKLWDSWRQYUKF-UHFFFAOYSA-N
XLogP3.37
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline
CID 43720039
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
5-chloro-N-[(5-ethylfuran-2-yl)methyl]-2,4-dimethoxyaniline
CID 62344876
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline
CID 60982910
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
N-[(3,5-dichlorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 60789805
4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol
CID 62345637
2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline
CID 66398107
2-methoxy-N-(3-methylbutyl)-4-nitroaniline
CID 43720047
2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 12957246
2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79708090
2-methoxy-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
CID 956268

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline?
The IUPAC name of N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline (CID 62345097) is N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline.
What is the SMILES notation for N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline?
The canonical SMILES for N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline is CCc1ccc(CNc2ccc([N+](=O)[O-])cc2OC)o1.
What is the InChIKey of N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline?
The InChIKey is YOKLWDSWRQYUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-11-5-6-12(20-11)9-15-13-7-4-10(16(17)18)8-14(13)19-2/h4-8,15H,3,9H2,1-2H3.
What are the key properties of N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline?
N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline has a molecular weight of 276.29 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline is sourced from PubChem (CID 62345097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).