2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile

C17H23N3O — CID 106788215

IUPAC2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCOc1cc(CN2CCC(N3CCCC3)C2)ccc1C#N
InChIInChI=1S/C17H23N3O/c1-21-17-10-14(4-5-15(17)11-18)12-19-9-6-16(13-19)20-7-2-3-8-20/h4-5,10,16H,2-3,6-9,12-13H2,1H3
InChIKeyMEIVHOIYPNHMRA-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.24
Rot. Bonds4

About 2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile

2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 106788215) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
PubChem CID106788215
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCOc1cc(CN2CCC(N3CCCC3)C2)ccc1C#N
InChIInChI=1S/C17H23N3O/c1-21-17-10-14(4-5-15(17)11-18)12-19-9-6-16(13-19)20-7-2-3-8-20/h4-5,10,16H,2-3,6-9,12-13H2,1H3
InChIKeyMEIVHOIYPNHMRA-UHFFFAOYSA-N
XLogP2.24
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
2-methoxy-4-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 106792751
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788214
4-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792832
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788298
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-methoxybenzonitrile
CID 106788312
2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 65341117
2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 55136618
1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine
CID 77095203
4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788296
1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid
CID 2913614

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile (CID 106788215) is 2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile is COc1cc(CN2CCC(N3CCCC3)C2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is MEIVHOIYPNHMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-21-17-10-14(4-5-15(17)11-18)12-19-9-6-16(13-19)20-7-2-3-8-20/h4-5,10,16H,2-3,6-9,12-13H2,1H3.
What are the key properties of 2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile?
2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 106788215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).