N-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline

C16H19NO2 — CID 2772051

IUPACN-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline
SMILESC=C(C)CC(Nc1ccc(OC)cc1)c1ccco1
InChIInChI=1S/C16H19NO2/c1-12(2)11-15(16-5-4-10-19-16)17-13-6-8-14(18-3)9-7-13/h4-10,15,17H,1,11H2,2-3H3
InChIKeyXCCWMCURSMVEQG-UHFFFAOYSA-N
MW257.33 g/mol
LogP4.41
Rot. Bonds6

About N-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline

N-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline (PubChem CID 2772051) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline
PubChem CID2772051
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC NameN-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline
SMILESC=C(C)CC(Nc1ccc(OC)cc1)c1ccco1
InChIInChI=1S/C16H19NO2/c1-12(2)11-15(16-5-4-10-19-16)17-13-6-8-14(18-3)9-7-13/h4-10,15,17H,1,11H2,2-3H3
InChIKeyXCCWMCURSMVEQG-UHFFFAOYSA-N
XLogP4.41
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline?
The IUPAC name of N-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline (CID 2772051) is N-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline.
What is the SMILES notation for N-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline?
The canonical SMILES for N-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline is C=C(C)CC(Nc1ccc(OC)cc1)c1ccco1.
What is the InChIKey of N-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline?
The InChIKey is XCCWMCURSMVEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-12(2)11-15(16-5-4-10-19-16)17-13-6-8-14(18-3)9-7-13/h4-10,15,17H,1,11H2,2-3H3.
What are the key properties of N-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline?
N-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline has a molecular weight of 257.33 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)-3-methylbut-3-enyl]-4-methoxyaniline is sourced from PubChem (CID 2772051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).