2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile

C16H21N3 — CID 81279502

IUPAC2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
SMILESCc1cc(N2CCCC2C2CCCN2)ccc1C#N
InChIInChI=1S/C16H21N3/c1-12-10-14(7-6-13(12)11-17)19-9-3-5-16(19)15-4-2-8-18-15/h6-7,10,15-16,18H,2-5,8-9H2,1H3
InChIKeyHPUTZBHUSGBJPM-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.59
Rot. Bonds2

About 2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile

2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile (PubChem CID 81279502) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
PubChem CID81279502
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
SMILESCc1cc(N2CCCC2C2CCCN2)ccc1C#N
InChIInChI=1S/C16H21N3/c1-12-10-14(7-6-13(12)11-17)19-9-3-5-16(19)15-4-2-8-18-15/h6-7,10,15-16,18H,2-5,8-9H2,1H3
InChIKeyHPUTZBHUSGBJPM-UHFFFAOYSA-N
XLogP2.59
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile (CID 81279502) is 2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile is Cc1cc(N2CCCC2C2CCCN2)ccc1C#N.
What is the InChIKey of 2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
The InChIKey is HPUTZBHUSGBJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-12-10-14(7-6-13(12)11-17)19-9-3-5-16(19)15-4-2-8-18-15/h6-7,10,15-16,18H,2-5,8-9H2,1H3.
What are the key properties of 2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 81279502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).