2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile

C13H16N2O2 — CID 62355470

IUPAC2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile
SMILESC=CCNC(C#N)c1ccc(OC)cc1OC
InChIInChI=1S/C13H16N2O2/c1-4-7-15-12(9-14)11-6-5-10(16-2)8-13(11)17-3/h4-6,8,12,15H,1,7H2,2-3H3
InChIKeyGXUJNQFOMREHBR-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.04
Rot. Bonds6

About 2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile

2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile (PubChem CID 62355470) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile
PubChem CID62355470
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile
SMILESC=CCNC(C#N)c1ccc(OC)cc1OC
InChIInChI=1S/C13H16N2O2/c1-4-7-15-12(9-14)11-6-5-10(16-2)8-13(11)17-3/h4-6,8,12,15H,1,7H2,2-3H3
InChIKeyGXUJNQFOMREHBR-UHFFFAOYSA-N
XLogP2.04
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-N-prop-2-enylethane-1,2-diamine
CID 65382605
2-(2,4-dimethoxyphenyl)-2-(propan-2-ylamino)acetonitrile
CID 43151527
2-(2,4-dimethoxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetonitrile
CID 112500804
2-(cyclopentylamino)-2-(2,4-dimethoxyphenyl)acetonitrile
CID 54894505
2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 18406989
3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile
CID 43207694
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79285372
3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile
CID 5163746
1-(2,4-dimethoxyphenyl)prop-2-ynylhydrazine
CID 105315555
N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4722371
1-(2,4-dimethoxyphenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 103901344
2-[bis(prop-2-enyl)amino]-2-(2,5-dimethoxyphenyl)acetonitrile
CID 84757362

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile (CID 62355470) is 2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile is C=CCNC(C#N)c1ccc(OC)cc1OC.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile?
The InChIKey is GXUJNQFOMREHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-7-15-12(9-14)11-6-5-10(16-2)8-13(11)17-3/h4-6,8,12,15H,1,7H2,2-3H3.
What are the key properties of 2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile?
2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile has a molecular weight of 232.28 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile is sourced from PubChem (CID 62355470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).