3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile

C16H23N3O2 — CID 103537853

IUPAC3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile
SMILESCNC(C#N)(CN1CC(OC)C(OC)C1)c1ccccc1
InChIInChI=1S/C16H23N3O2/c1-18-16(11-17,13-7-5-4-6-8-13)12-19-9-14(20-2)15(10-19)21-3/h4-8,14-15,18H,9-10,12H2,1-3H3
InChIKeyZUIUSPCNVUTWIR-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.97
Rot. Bonds6

About 3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile

3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile (PubChem CID 103537853) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile
PubChem CID103537853
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile
SMILESCNC(C#N)(CN1CC(OC)C(OC)C1)c1ccccc1
InChIInChI=1S/C16H23N3O2/c1-18-16(11-17,13-7-5-4-6-8-13)12-19-9-14(20-2)15(10-19)21-3/h4-8,14-15,18H,9-10,12H2,1-3H3
InChIKeyZUIUSPCNVUTWIR-UHFFFAOYSA-N
XLogP0.97
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile?
The IUPAC name of 3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile (CID 103537853) is 3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile?
The canonical SMILES for 3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile is CNC(C#N)(CN1CC(OC)C(OC)C1)c1ccccc1.
What is the InChIKey of 3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile?
The InChIKey is ZUIUSPCNVUTWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-18-16(11-17,13-7-5-4-6-8-13)12-19-9-14(20-2)15(10-19)21-3/h4-8,14-15,18H,9-10,12H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile?
3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile has a molecular weight of 289.38 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanenitrile is sourced from PubChem (CID 103537853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).