4-(1-cyanoethylamino)-3-methoxybenzonitrile

C11H11N3O — CID 104848721

IUPAC4-(1-cyanoethylamino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NC(C)C#N
InChIInChI=1S/C11H11N3O/c1-8(6-12)14-10-4-3-9(7-13)5-11(10)15-2/h3-5,8,14H,1-2H3
InChIKeyPSAIWEITEGNYDC-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.89
Rot. Bonds3

About 4-(1-cyanoethylamino)-3-methoxybenzonitrile

4-(1-cyanoethylamino)-3-methoxybenzonitrile (PubChem CID 104848721) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 4-(1-cyanoethylamino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(1-cyanoethylamino)-3-methoxybenzonitrile
PubChem CID104848721
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name4-(1-cyanoethylamino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NC(C)C#N
InChIInChI=1S/C11H11N3O/c1-8(6-12)14-10-4-3-9(7-13)5-11(10)15-2/h3-5,8,14H,1-2H3
InChIKeyPSAIWEITEGNYDC-UHFFFAOYSA-N
XLogP1.89
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-(3-methylbutan-2-ylamino)benzonitrile
CID 104848054
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
2-(2-methoxy-4,5-dimethylanilino)propanenitrile
CID 115129852
3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile
CID 104848089
4-hydrazinyl-3-methoxybenzonitrile;hydrochloride
CID 53404327
3-methoxy-4-[1-(3-methoxyphenyl)ethylamino]benzonitrile
CID 104848009
4-(4-cyano-2-methoxyanilino)pentanoic acid
CID 104848343
N-carbamoyl-2-(4-cyano-2-methoxyanilino)propanamide
CID 104848768
N-(4-cyano-2-methoxyphenyl)-2,2-dimethylpropane-1-sulfonamide
CID 104849226
4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile
CID 104848020
4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile
CID 104848354

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyanoethylamino)-3-methoxybenzonitrile?
The IUPAC name of 4-(1-cyanoethylamino)-3-methoxybenzonitrile (CID 104848721) is 4-(1-cyanoethylamino)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(1-cyanoethylamino)-3-methoxybenzonitrile?
The canonical SMILES for 4-(1-cyanoethylamino)-3-methoxybenzonitrile is COc1cc(C#N)ccc1NC(C)C#N.
What is the InChIKey of 4-(1-cyanoethylamino)-3-methoxybenzonitrile?
The InChIKey is PSAIWEITEGNYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-8(6-12)14-10-4-3-9(7-13)5-11(10)15-2/h3-5,8,14H,1-2H3.
What are the key properties of 4-(1-cyanoethylamino)-3-methoxybenzonitrile?
4-(1-cyanoethylamino)-3-methoxybenzonitrile has a molecular weight of 201.23 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyanoethylamino)-3-methoxybenzonitrile is sourced from PubChem (CID 104848721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).