2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile

C17H15N3O — CID 81300170

IUPAC2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NC(C)c2ccc(C#N)cc2)c1
InChIInChI=1S/C17H15N3O/c1-12(14-5-3-13(10-18)4-6-14)20-17-9-16(21-2)8-7-15(17)11-19/h3-9,12,20H,1-2H3
InChIKeyULXCYDDCXFWUKQ-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.61
Rot. Bonds4

About 2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile

2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile (PubChem CID 81300170) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile
PubChem CID81300170
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NC(C)c2ccc(C#N)cc2)c1
InChIInChI=1S/C17H15N3O/c1-12(14-5-3-13(10-18)4-6-14)20-17-9-16(21-2)8-7-15(17)11-19/h3-9,12,20H,1-2H3
InChIKeyULXCYDDCXFWUKQ-UHFFFAOYSA-N
XLogP3.61
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
CID 43192810
2-[1-(4-methoxyphenyl)ethylamino]-5-methylbenzonitrile
CID 107927606
2-(1-hydroxypropan-2-ylamino)-4-methoxybenzonitrile
CID 81305599
2-(1-aminopropan-2-ylamino)-4-methoxybenzonitrile
CID 81304985
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
2-(2,2-dimethylhydrazinyl)-4-methoxybenzonitrile
CID 83016723
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile
CID 106158985
3-methoxy-4-[1-(3-methoxyphenyl)ethylamino]benzonitrile
CID 104848009
2-[1-(4-aminophenyl)ethylamino]-4-methylbenzonitrile
CID 62307844
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[1-(4-aminophenyl)ethylamino]-4-chlorobenzonitrile
CID 63081768

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile?
The IUPAC name of 2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile (CID 81300170) is 2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile is COc1ccc(C#N)c(NC(C)c2ccc(C#N)cc2)c1.
What is the InChIKey of 2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile?
The InChIKey is ULXCYDDCXFWUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-12(14-5-3-13(10-18)4-6-14)20-17-9-16(21-2)8-7-15(17)11-19/h3-9,12,20H,1-2H3.
What are the key properties of 2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile?
2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile has a molecular weight of 277.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile is sourced from PubChem (CID 81300170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).