4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile

C15H20N2O2 — CID 106401811

IUPAC4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile
SMILESC=CCCOCCNCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C15H20N2O2/c1-3-4-8-19-9-7-17-12-13-5-6-14(11-16)15(10-13)18-2/h3,5-6,10,17H,1,4,7-9,12H2,2H3
InChIKeyFCZHZCUSZVZSCL-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.25
Rot. Bonds9

About 4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile

4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile (PubChem CID 106401811) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile
PubChem CID106401811
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile
SMILESC=CCCOCCNCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C15H20N2O2/c1-3-4-8-19-9-7-17-12-13-5-6-14(11-16)15(10-13)18-2/h3,5-6,10,17H,1,4,7-9,12H2,2H3
InChIKeyFCZHZCUSZVZSCL-UHFFFAOYSA-N
XLogP2.25
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine
CID 103854381
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile
CID 106787317
2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile
CID 65340715
2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 106787518
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
5-[[2-(cyclopropylmethoxy)ethylamino]methyl]-2-methoxybenzonitrile
CID 103699306
2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
CID 106833860
methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate
CID 103923899
2-but-3-enoxy-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 103854452
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525

Frequently Asked Questions

What is the IUPAC name of 4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile (CID 106401811) is 4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile is C=CCCOCCNCc1ccc(C#N)c(OC)c1.
What is the InChIKey of 4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile?
The InChIKey is FCZHZCUSZVZSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-3-4-8-19-9-7-17-12-13-5-6-14(11-16)15(10-13)18-2/h3,5-6,10,17H,1,4,7-9,12H2,2H3.
What are the key properties of 4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile?
4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile has a molecular weight of 260.34 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106401811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).