5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile

C12H14N2O — CID 79329259

IUPAC5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile
SMILESCOc1ccc(C=C(C)CN)cc1C#N
InChIInChI=1S/C12H14N2O/c1-9(7-13)5-10-3-4-12(15-2)11(6-10)8-14/h3-6H,7,13H2,1-2H3
InChIKeyVHSKUAIVCAJQFZ-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.93
Rot. Bonds3

About 5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile

5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile (PubChem CID 79329259) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile
PubChem CID79329259
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile
SMILESCOc1ccc(C=C(C)CN)cc1C#N
InChIInChI=1S/C12H14N2O/c1-9(7-13)5-10-3-4-12(15-2)11(6-10)8-14/h3-6H,7,13H2,1-2H3
InChIKeyVHSKUAIVCAJQFZ-UHFFFAOYSA-N
XLogP1.93
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile
CID 79341030
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
CID 170806759
(Z)-3-(3-chloro-4-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 131431095
5-(4-aminobut-1-enyl)-2-methoxybenzonitrile
CID 170487372
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-methylprop-2-en-1-amine
CID 79330049
5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
CID 170801872
2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile
CID 103092018
2-methoxy-5-[(Z)-2-pyrazin-2-ylprop-1-enyl]benzonitrile
CID 86798853
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
3-(3-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79329386
2-methyl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-amine
CID 79330053
3-(3,4-dimethoxyphenyl)-N,2-dimethylprop-2-en-1-amine
CID 79340572

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile?
The IUPAC name of 5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile (CID 79329259) is 5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile.
What is the SMILES notation for 5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile?
The canonical SMILES for 5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile is COc1ccc(C=C(C)CN)cc1C#N.
What is the InChIKey of 5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile?
The InChIKey is VHSKUAIVCAJQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-9(7-13)5-10-3-4-12(15-2)11(6-10)8-14/h3-6H,7,13H2,1-2H3.
What are the key properties of 5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile?
5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile is sourced from PubChem (CID 79329259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).