4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile

C17H24N2O2 — CID 138972823

IUPAC4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile
SMILESCOC(CC(C)N1CCCC1c1ccc(C#N)cc1)OC
InChIInChI=1S/C17H24N2O2/c1-13(11-17(20-2)21-3)19-10-4-5-16(19)15-8-6-14(12-18)7-9-15/h6-9,13,16-17H,4-5,10-11H2,1-3H3
InChIKeyUQPZDIQHIUOVCD-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.09
Rot. Bonds6

About 4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile

4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile (PubChem CID 138972823) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile
PubChem CID138972823
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile
SMILESCOC(CC(C)N1CCCC1c1ccc(C#N)cc1)OC
InChIInChI=1S/C17H24N2O2/c1-13(11-17(20-2)21-3)19-10-4-5-16(19)15-8-6-14(12-18)7-9-15/h6-9,13,16-17H,4-5,10-11H2,1-3H3
InChIKeyUQPZDIQHIUOVCD-UHFFFAOYSA-N
XLogP3.09
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile?
The IUPAC name of 4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile (CID 138972823) is 4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile?
The canonical SMILES for 4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile is COC(CC(C)N1CCCC1c1ccc(C#N)cc1)OC.
What is the InChIKey of 4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile?
The InChIKey is UQPZDIQHIUOVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13(11-17(20-2)21-3)19-10-4-5-16(19)15-8-6-14(12-18)7-9-15/h6-9,13,16-17H,4-5,10-11H2,1-3H3.
What are the key properties of 4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile?
4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile has a molecular weight of 288.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,4-dimethoxybutan-2-yl)pyrrolidin-2-yl]benzonitrile is sourced from PubChem (CID 138972823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).