4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile

C13H14N2O — CID 106787840

IUPAC4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
SMILESCC#CCNCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C13H14N2O/c1-3-4-7-15-10-11-5-6-12(9-14)13(8-11)16-2/h5-6,8,15H,7,10H2,1-2H3
InChIKeyJEVFSZWZNCAJDG-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.68
Rot. Bonds4

About 4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile

4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile (PubChem CID 106787840) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
PubChem CID106787840
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
SMILESCC#CCNCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C13H14N2O/c1-3-4-7-15-10-11-5-6-12(9-14)13(8-11)16-2/h5-6,8,15H,7,10H2,1-2H3
InChIKeyJEVFSZWZNCAJDG-UHFFFAOYSA-N
XLogP1.68
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide
CID 146090909
2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 106787518
2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile
CID 106787863
2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide
CID 106787110
2-methoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 106787213
2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile
CID 106787317
2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 106787787
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787482
2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 106787238

Frequently Asked Questions

What is the IUPAC name of 4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile (CID 106787840) is 4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile is CC#CCNCc1ccc(C#N)c(OC)c1.
What is the InChIKey of 4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile?
The InChIKey is JEVFSZWZNCAJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-3-4-7-15-10-11-5-6-12(9-14)13(8-11)16-2/h5-6,8,15H,7,10H2,1-2H3.
What are the key properties of 4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile?
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile has a molecular weight of 214.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).