N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline

C15H18N2O4 — CID 63670300

IUPACN-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(NC(C)CCc2ccco2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c1-11(5-7-13-4-3-9-21-13)16-12-6-8-14(17(18)19)15(10-12)20-2/h3-4,6,8-11,16H,5,7H2,1-2H3
InChIKeyVBZXYVOBSSFVGV-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.63
Rot. Bonds7

About N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline

N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline (PubChem CID 63670300) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline
PubChem CID63670300
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC NameN-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(NC(C)CCc2ccco2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c1-11(5-7-13-4-3-9-21-13)16-12-6-8-14(17(18)19)15(10-12)20-2/h3-4,6,8-11,16H,5,7H2,1-2H3
InChIKeyVBZXYVOBSSFVGV-UHFFFAOYSA-N
XLogP3.63
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.63
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

3-ethoxy-N-[4-(furan-2-yl)butan-2-yl]-4-methoxyaniline
CID 43729965
3-fluoro-N-[4-(furan-2-yl)butan-2-yl]-4-methoxyaniline
CID 43478969
5-[4-(furan-2-yl)butan-2-ylamino]-2-methoxyphenol
CID 43743871
2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine
CID 80805005
3-(3-methoxy-4-nitroanilino)butanamide
CID 115684995
N-[4-(furan-2-yl)butan-2-yl]-5-methyl-3-nitropyridin-2-amine
CID 66280485
2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline
CID 104815065
N-[1-(furan-2-yl)propan-2-yl]-3,4-dimethoxyaniline
CID 63099420
2-N-[4-(furan-2-yl)butan-2-yl]-4,5-dimethoxybenzene-1,2-diamine
CID 83004449
3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742
N-hexan-3-yl-3-methoxy-4-nitroaniline
CID 63671484
N-[4-(furan-2-yl)butan-2-yl]-2,5-dimethoxyaniline
CID 43478801

Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline?
The IUPAC name of N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline (CID 63670300) is N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline.
What is the SMILES notation for N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline?
The canonical SMILES for N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline is COc1cc(NC(C)CCc2ccco2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline?
The InChIKey is VBZXYVOBSSFVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-11(5-7-13-4-3-9-21-13)16-12-6-8-14(17(18)19)15(10-12)20-2/h3-4,6,8-11,16H,5,7H2,1-2H3.
What are the key properties of N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline?
N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline has a molecular weight of 290.32 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline is sourced from PubChem (CID 63670300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).