2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile

C15H20N2O — CID 79341030

IUPAC2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile
SMILESCOc1ccc(C=C(C)CNC(C)C)cc1C#N
InChIInChI=1S/C15H20N2O/c1-11(2)17-10-12(3)7-13-5-6-15(18-4)14(8-13)9-16/h5-8,11,17H,10H2,1-4H3
InChIKeyIXCVBFIWCDCQJI-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.97
Rot. Bonds5

About 2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile

2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile (PubChem CID 79341030) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile
PubChem CID79341030
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile
SMILESCOc1ccc(C=C(C)CNC(C)C)cc1C#N
InChIInChI=1S/C15H20N2O/c1-11(2)17-10-12(3)7-13-5-6-15(18-4)14(8-13)9-16/h5-8,11,17H,10H2,1-4H3
InChIKeyIXCVBFIWCDCQJI-UHFFFAOYSA-N
XLogP2.97
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340521
5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile
CID 79329259
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79341026
2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile
CID 103092018
3-(3,4-dimethoxyphenyl)-N,2-dimethylprop-2-en-1-amine
CID 79340572
3-(4-bromo-3-methylphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340621
5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
CID 170801872
3-(4-fluoro-3-methylphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340617
2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine
CID 79339633
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
CID 170806759
5-(4-aminobut-1-enyl)-2-methoxybenzonitrile
CID 170487372
2-methoxy-5-[(Z)-2-pyrazin-2-ylprop-1-enyl]benzonitrile
CID 86798853

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile (CID 79341030) is 2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile is COc1ccc(C=C(C)CNC(C)C)cc1C#N.
What is the InChIKey of 2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile?
The InChIKey is IXCVBFIWCDCQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11(2)17-10-12(3)7-13-5-6-15(18-4)14(8-13)9-16/h5-8,11,17H,10H2,1-4H3.
What are the key properties of 2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile?
2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile is sourced from PubChem (CID 79341030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).