4-methoxy-2-(prop-2-enylamino)benzonitrile

C11H12N2O — CID 81299028

IUPAC4-methoxy-2-(prop-2-enylamino)benzonitrile
SMILESC=CCNc1cc(OC)ccc1C#N
InChIInChI=1S/C11H12N2O/c1-3-6-13-11-7-10(14-2)5-4-9(11)8-12/h3-5,7,13H,1,6H2,2H3
InChIKeyDZVDXAGFPBYXMM-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.16
Rot. Bonds4

About 4-methoxy-2-(prop-2-enylamino)benzonitrile

4-methoxy-2-(prop-2-enylamino)benzonitrile (PubChem CID 81299028) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-methoxy-2-(prop-2-enylamino)benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-(prop-2-enylamino)benzonitrile
PubChem CID81299028
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4-methoxy-2-(prop-2-enylamino)benzonitrile
SMILESC=CCNc1cc(OC)ccc1C#N
InChIInChI=1S/C11H12N2O/c1-3-6-13-11-7-10(14-2)5-4-9(11)8-12/h3-5,7,13H,1,6H2,2H3
InChIKeyDZVDXAGFPBYXMM-UHFFFAOYSA-N
XLogP2.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
4-methoxy-2-(5-methoxypentylamino)benzonitrile
CID 114130567
2-[[2-(dimethylamino)-2-methylpropyl]amino]-4-methoxybenzonitrile
CID 81300198
2-(2-iodohydrazinyl)-5-methoxy-N-prop-2-enylaniline
CID 146594075
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
CID 81304530
4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 113282602
2-[(2-hydroxyphenyl)methylamino]-4-methoxybenzonitrile
CID 114332634
4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 81299793
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile
CID 81300058
2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile
CID 114384341

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(prop-2-enylamino)benzonitrile?
The IUPAC name of 4-methoxy-2-(prop-2-enylamino)benzonitrile (CID 81299028) is 4-methoxy-2-(prop-2-enylamino)benzonitrile.
What is the SMILES notation for 4-methoxy-2-(prop-2-enylamino)benzonitrile?
The canonical SMILES for 4-methoxy-2-(prop-2-enylamino)benzonitrile is C=CCNc1cc(OC)ccc1C#N.
What is the InChIKey of 4-methoxy-2-(prop-2-enylamino)benzonitrile?
The InChIKey is DZVDXAGFPBYXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-3-6-13-11-7-10(14-2)5-4-9(11)8-12/h3-5,7,13H,1,6H2,2H3.
What are the key properties of 4-methoxy-2-(prop-2-enylamino)benzonitrile?
4-methoxy-2-(prop-2-enylamino)benzonitrile has a molecular weight of 188.23 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(prop-2-enylamino)benzonitrile is sourced from PubChem (CID 81299028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).