4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile

C17H25N3O — CID 106788214

IUPAC4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
SMILESCCN(CC)C1CCN(Cc2ccc(C#N)c(OC)c2)C1
InChIInChI=1S/C17H25N3O/c1-4-20(5-2)16-8-9-19(13-16)12-14-6-7-15(11-18)17(10-14)21-3/h6-7,10,16H,4-5,8-9,12-13H2,1-3H3
InChIKeyJLGYZWBQMJPDOF-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.48
Rot. Bonds6

About 4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile

4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile (PubChem CID 106788214) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
PubChem CID106788214
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
SMILESCCN(CC)C1CCN(Cc2ccc(C#N)c(OC)c2)C1
InChIInChI=1S/C17H25N3O/c1-4-20(5-2)16-8-9-19(13-16)12-14-6-7-15(11-18)17(10-14)21-3/h6-7,10,16H,4-5,8-9,12-13H2,1-3H3
InChIKeyJLGYZWBQMJPDOF-UHFFFAOYSA-N
XLogP2.48
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
4-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792832
2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 106788215
2-methoxy-4-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 106792751
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788298
4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788296
4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-methoxybenzonitrile
CID 106788312
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 55224176
1-[[4-(aminomethyl)phenyl]methyl]-N,N-diethylpyrrolidin-3-amine
CID 63166878
2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 65341117
1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
CID 45173407

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile (CID 106788214) is 4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile is CCN(CC)C1CCN(Cc2ccc(C#N)c(OC)c2)C1.
What is the InChIKey of 4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
The InChIKey is JLGYZWBQMJPDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-4-20(5-2)16-8-9-19(13-16)12-14-6-7-15(11-18)17(10-14)21-3/h6-7,10,16H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106788214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).