4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile

C15H20N2 — CID 167443572

IUPAC4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile
SMILESCC(C)Cc1ccc(C#N)c(C2CCNC2)c1
InChIInChI=1S/C15H20N2/c1-11(2)7-12-3-4-13(9-16)15(8-12)14-5-6-17-10-14/h3-4,8,11,14,17H,5-7,10H2,1-2H3
InChIKeyQTUUFSWYKDCANX-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.83
Rot. Bonds3

About 4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile

4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile (PubChem CID 167443572) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile
PubChem CID167443572
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile
SMILESCC(C)Cc1ccc(C#N)c(C2CCNC2)c1
InChIInChI=1S/C15H20N2/c1-11(2)7-12-3-4-13(9-16)15(8-12)14-5-6-17-10-14/h3-4,8,11,14,17H,5-7,10H2,1-2H3
InChIKeyQTUUFSWYKDCANX-UHFFFAOYSA-N
XLogP2.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile?
The IUPAC name of 4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile (CID 167443572) is 4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile.
What is the SMILES notation for 4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile?
The canonical SMILES for 4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile is CC(C)Cc1ccc(C#N)c(C2CCNC2)c1.
What is the InChIKey of 4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile?
The InChIKey is QTUUFSWYKDCANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-11(2)7-12-3-4-13(9-16)15(8-12)14-5-6-17-10-14/h3-4,8,11,14,17H,5-7,10H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile?
4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile has a molecular weight of 228.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile is sourced from PubChem (CID 167443572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).