N-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline

C14H16N2O4 — CID 133429012

IUPACN-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline
SMILESCOCC(Nc1ccc([N+](=O)[O-])c(C)c1)c1ccco1
InChIInChI=1S/C14H16N2O4/c1-10-8-11(5-6-13(10)16(17)18)15-12(9-19-2)14-4-3-7-20-14/h3-8,12,15H,9H2,1-2H3
InChIKeyHSVQGKLTLPFWLV-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.30
Rot. Bonds6

About N-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline

N-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline (PubChem CID 133429012) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is N-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline
PubChem CID133429012
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC NameN-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline
SMILESCOCC(Nc1ccc([N+](=O)[O-])c(C)c1)c1ccco1
InChIInChI=1S/C14H16N2O4/c1-10-8-11(5-6-13(10)16(17)18)15-12(9-19-2)14-4-3-7-20-14/h3-8,12,15H,9H2,1-2H3
InChIKeyHSVQGKLTLPFWLV-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
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-[1-(furan-2-yl)-2-methoxyethyl]-5-methyl-3-nitropyridin-2-amine
CID 133336629
4-fluoro-N-[1-(furan-2-yl)-2-methoxyethyl]-2-nitroaniline
CID 133336556
1-(2,4-dimethyl-5-nitrophenyl)-3-[1-(furan-2-yl)-2-methoxyethyl]urea
CID 75508670
1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636
3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
CID 63455234
N-[1-(furan-2-yl)propyl]-4-nitroaniline
CID 62633798
N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133336545
4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline
CID 103464391
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572
2-(3-methyl-4-nitroanilino)-N-propylpropanamide
CID 60969921
2-(3-methyl-4-nitroanilino)-N-phenylpropanamide
CID 133310966
3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid
CID 81078411

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline?
The IUPAC name of N-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline (CID 133429012) is N-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline.
What is the SMILES notation for N-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline?
The canonical SMILES for N-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline is COCC(Nc1ccc([N+](=O)[O-])c(C)c1)c1ccco1.
What is the InChIKey of N-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline?
The InChIKey is HSVQGKLTLPFWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-10-8-11(5-6-13(10)16(17)18)15-12(9-19-2)14-4-3-7-20-14/h3-8,12,15H,9H2,1-2H3.
What are the key properties of N-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline?
N-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline has a molecular weight of 276.29 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline is sourced from PubChem (CID 133429012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).