5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile

C16H31N3O2 — CID 106804079

IUPAC5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C#N)(CC)CCCN1CC(OC)C(OC)C1
InChIInChI=1S/C16H31N3O2/c1-5-9-18-16(6-2,13-17)8-7-10-19-11-14(20-3)15(12-19)21-4/h14-15,18H,5-12H2,1-4H3
InChIKeyQMMZSFVKCSCAIN-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.78
Rot. Bonds10

About 5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile

5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile (PubChem CID 106804079) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile
PubChem CID106804079
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C#N)(CC)CCCN1CC(OC)C(OC)C1
InChIInChI=1S/C16H31N3O2/c1-5-9-18-16(6-2,13-17)8-7-10-19-11-14(20-3)15(12-19)21-4/h14-15,18H,5-12H2,1-4H3
InChIKeyQMMZSFVKCSCAIN-UHFFFAOYSA-N
XLogP1.78
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-5-(3-methoxypyrrolidin-1-yl)-2-(propylamino)pentanenitrile
CID 106804074
2-ethyl-5-[4-(methoxymethyl)piperidin-1-yl]-2-(propylamino)pentanenitrile
CID 106803718
2-ethyl-2-(propylamino)-5-(4-propylpiperidin-1-yl)pentanenitrile
CID 106803501
5-(3,4-dimethoxypyrrolidin-1-yl)-2-(ethylamino)-2-methylpentanenitrile
CID 103537872
2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile
CID 106803549
5-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propylamino)pentan-1-ol
CID 103540839
2-ethyl-5-(3-methoxy-4-methylpiperidin-1-yl)-2-(methylamino)pentanenitrile
CID 106804039
5-(2,6-dimethylmorpholin-4-yl)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106802865
2-(cyclopropylamino)-5-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpentanenitrile
CID 103537857
4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine
CID 103539930
2-ethyl-5-[3-(2-methoxyethoxy)propoxy]-2-(propylamino)pentanenitrile
CID 106804978
2-ethyl-2-(ethylamino)-5-[3-(methoxymethyl)piperidin-1-yl]pentanenitrile
CID 106804088

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile?
The IUPAC name of 5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile (CID 106804079) is 5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile.
What is the SMILES notation for 5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile?
The canonical SMILES for 5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile is CCCNC(C#N)(CC)CCCN1CC(OC)C(OC)C1.
What is the InChIKey of 5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile?
The InChIKey is QMMZSFVKCSCAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-5-9-18-16(6-2,13-17)8-7-10-19-11-14(20-3)15(12-19)21-4/h14-15,18H,5-12H2,1-4H3.
What are the key properties of 5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile?
5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile has a molecular weight of 297.44 g/mol, XLogP of 1.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile is sourced from PubChem (CID 106804079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).