4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile

C17H15N3O — CID 106787146

IUPAC4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNCc2ccc(C#N)cc2)ccc1C#N
InChIInChI=1S/C17H15N3O/c1-21-17-8-15(6-7-16(17)10-19)12-20-11-14-4-2-13(9-18)3-5-14/h2-8,20H,11-12H2,1H3
InChIKeyZLUAMDFBIMADFH-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.73
Rot. Bonds5

About 4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile

4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile (PubChem CID 106787146) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
PubChem CID106787146
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNCc2ccc(C#N)cc2)ccc1C#N
InChIInChI=1S/C17H15N3O/c1-21-17-8-15(6-7-16(17)10-19)12-20-11-14-4-2-13(9-18)3-5-14/h2-8,20H,11-12H2,1H3
InChIKeyZLUAMDFBIMADFH-UHFFFAOYSA-N
XLogP2.73
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
2-methoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 106787213
2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile
CID 106787317
2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 106787787
2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 106787518
1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile
CID 132819550
2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile
CID 106787863
2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide
CID 106787110
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile (CID 106787146) is 4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile is COc1cc(CNCc2ccc(C#N)cc2)ccc1C#N.
What is the InChIKey of 4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile?
The InChIKey is ZLUAMDFBIMADFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-21-17-8-15(6-7-16(17)10-19)12-20-11-14-4-2-13(9-18)3-5-14/h2-8,20H,11-12H2,1H3.
What are the key properties of 4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile?
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile has a molecular weight of 277.33 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).