2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile

C17H24N2 — CID 117017498

IUPAC2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile
SMILESCC(C)c1ccccc1N1CCC(CC#N)C1(C)C
InChIInChI=1S/C17H24N2/c1-13(2)15-7-5-6-8-16(15)19-12-10-14(9-11-18)17(19,3)4/h5-8,13-14H,9-10,12H2,1-4H3
InChIKeyKDJJXXMJDAFQCL-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.33
Rot. Bonds3

About 2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile

2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile (PubChem CID 117017498) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile
PubChem CID117017498
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile
SMILESCC(C)c1ccccc1N1CCC(CC#N)C1(C)C
InChIInChI=1S/C17H24N2/c1-13(2)15-7-5-6-8-16(15)19-12-10-14(9-11-18)17(19,3)4/h5-8,13-14H,9-10,12H2,1-4H3
InChIKeyKDJJXXMJDAFQCL-UHFFFAOYSA-N
XLogP4.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile?
The IUPAC name of 2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile (CID 117017498) is 2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile?
The canonical SMILES for 2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile is CC(C)c1ccccc1N1CCC(CC#N)C1(C)C.
What is the InChIKey of 2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile?
The InChIKey is KDJJXXMJDAFQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-13(2)15-7-5-6-8-16(15)19-12-10-14(9-11-18)17(19,3)4/h5-8,13-14H,9-10,12H2,1-4H3.
What are the key properties of 2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile?
2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile has a molecular weight of 256.39 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 117017498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).