4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile

C16H22N2O — CID 112703211

IUPAC4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCCCC1CCN(Cc2cc(C#N)ccc2OC)C1
InChIInChI=1S/C16H22N2O/c1-3-4-13-7-8-18(11-13)12-15-9-14(10-17)5-6-16(15)19-2/h5-6,9,13H,3-4,7-8,11-12H2,1-2H3
InChIKeyMZTSXIJPPHFNDO-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.19
Rot. Bonds5

About 4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile

4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 112703211) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
PubChem CID112703211
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCCCC1CCN(Cc2cc(C#N)ccc2OC)C1
InChIInChI=1S/C16H22N2O/c1-3-4-13-7-8-18(11-13)12-15-9-14(10-17)5-6-16(15)19-2/h5-6,9,13H,3-4,7-8,11-12H2,1-2H3
InChIKeyMZTSXIJPPHFNDO-UHFFFAOYSA-N
XLogP3.19
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine
CID 112695958
4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile
CID 115749596
3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile
CID 128986531
1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine
CID 113418523
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691732
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
5-methoxy-2-[(3-propylpyrrolidin-1-yl)methyl]phenol
CID 112548941
3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile
CID 115312973
1-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylpiperidine
CID 63456658
1-[4-methoxy-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]ethanone
CID 64596974
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile
CID 107271960
1-[4-methoxy-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]ethanol
CID 64597058

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile (CID 112703211) is 4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile is CCCC1CCN(Cc2cc(C#N)ccc2OC)C1.
What is the InChIKey of 4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is MZTSXIJPPHFNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-3-4-13-7-8-18(11-13)12-15-9-14(10-17)5-6-16(15)19-2/h5-6,9,13H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile?
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 112703211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).