N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline

C14H16N2O4 — CID 63671918

IUPACN-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NCc2ccco2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O4/c1-2-7-20-14-9-11(5-6-13(14)16(17)18)15-10-12-4-3-8-19-12/h3-6,8-9,15H,2,7,10H2,1H3
InChIKeyASWAWNTZUXRASP-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.59
Rot. Bonds7

About N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline

N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline (PubChem CID 63671918) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline
PubChem CID63671918
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC NameN-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NCc2ccco2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O4/c1-2-7-20-14-9-11(5-6-13(14)16(17)18)15-10-12-4-3-8-19-12/h3-6,8-9,15H,2,7,10H2,1H3
InChIKeyASWAWNTZUXRASP-UHFFFAOYSA-N
XLogP3.59
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.59
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

4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline
CID 63671088
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol
CID 65109365
N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline
CID 63670774
4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline
CID 106404528
N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline
CID 113485591
4-nitro-3-propoxy-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 79360119
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol
CID 106171225
N-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetamide
CID 63670428

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline?
The IUPAC name of N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline (CID 63671918) is N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline?
The canonical SMILES for N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline is CCCOc1cc(NCc2ccco2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline?
The InChIKey is ASWAWNTZUXRASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-7-20-14-9-11(5-6-13(14)16(17)18)15-10-12-4-3-8-19-12/h3-6,8-9,15H,2,7,10H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline?
N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline has a molecular weight of 276.29 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline is sourced from PubChem (CID 63671918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).