2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile

C12H21N3O2 — CID 103537877

IUPAC2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile
SMILESCOC1CN(CC(C#N)NC2CC2)CC1OC
InChIInChI=1S/C12H21N3O2/c1-16-11-7-15(8-12(11)17-2)6-10(5-13)14-9-3-4-9/h9-12,14H,3-4,6-8H2,1-2H3
InChIKeyKVPWLJDFIQXNRQ-UHFFFAOYSA-N
MW239.32 g/mol
LogP-0.02
Rot. Bonds6

About 2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile

2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile (PubChem CID 103537877) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile
PubChem CID103537877
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile
SMILESCOC1CN(CC(C#N)NC2CC2)CC1OC
InChIInChI=1S/C12H21N3O2/c1-16-11-7-15(8-12(11)17-2)6-10(5-13)14-9-3-4-9/h9-12,14H,3-4,6-8H2,1-2H3
InChIKeyKVPWLJDFIQXNRQ-UHFFFAOYSA-N
XLogP-0.02
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile?
The IUPAC name of 2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile (CID 103537877) is 2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile is COC1CN(CC(C#N)NC2CC2)CC1OC.
What is the InChIKey of 2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile?
The InChIKey is KVPWLJDFIQXNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-16-11-7-15(8-12(11)17-2)6-10(5-13)14-9-3-4-9/h9-12,14H,3-4,6-8H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile?
2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile has a molecular weight of 239.32 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)propanenitrile is sourced from PubChem (CID 103537877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).