N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline

C14H16N2O4 — CID 80723525

IUPACN-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NCc2ccco2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O4/c1-10(2)20-14-7-11(6-12(8-14)16(17)18)15-9-13-4-3-5-19-13/h3-8,10,15H,9H2,1-2H3
InChIKeyKECPNNRHZNUCJG-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.59
Rot. Bonds6

About N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline

N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline (PubChem CID 80723525) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
PubChem CID80723525
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC NameN-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NCc2ccco2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O4/c1-10(2)20-14-7-11(6-12(8-14)16(17)18)15-9-13-4-3-5-19-13/h3-8,10,15H,9H2,1-2H3
InChIKeyKECPNNRHZNUCJG-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
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

N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
N-[2-(furan-2-yl)ethyl]-3-nitro-5-propoxyaniline
CID 80732757
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
CID 115303118
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
CID 80724118
3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
CID 80725174
3-methoxy-N-[(5-methylfuran-2-yl)methyl]-5-nitroaniline
CID 80723923
2,5-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)pyrrol-1-amine
CID 80732162
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline?
The IUPAC name of N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline (CID 80723525) is N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline?
The canonical SMILES for N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline is CC(C)Oc1cc(NCc2ccco2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline?
The InChIKey is KECPNNRHZNUCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-10(2)20-14-7-11(6-12(8-14)16(17)18)15-9-13-4-3-5-19-13/h3-8,10,15H,9H2,1-2H3.
What are the key properties of N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline?
N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline has a molecular weight of 276.29 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline is sourced from PubChem (CID 80723525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).