2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile

C16H22N2 — CID 83851118

IUPAC2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile
SMILESCC(C)C1C(CC#N)CCN1Cc1ccccc1
InChIInChI=1S/C16H22N2/c1-13(2)16-15(8-10-17)9-11-18(16)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-9,11-12H2,1-2H3
InChIKeyVUGXLAOUDNPJOX-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.45
Rot. Bonds4

About 2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile

2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile (PubChem CID 83851118) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile
PubChem CID83851118
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile
SMILESCC(C)C1C(CC#N)CCN1Cc1ccccc1
InChIInChI=1S/C16H22N2/c1-13(2)16-15(8-10-17)9-11-18(16)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-9,11-12H2,1-2H3
InChIKeyVUGXLAOUDNPJOX-UHFFFAOYSA-N
XLogP3.45
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2R)-1-benzylpyrrolidin-2-yl]acetonitrile
CID 124565775
1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile
CID 83851177
1-benzyl-3-chloro-2-methylpyrrolidine
CID 67849385
2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile
CID 134280560
2-[(3R)-4-benzylmorpholin-3-yl]acetonitrile
CID 27281589
2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile
CID 11118591
2-(1-benzyl-2-methylpyrrolidin-3-yl)ethanamine
CID 83849332
(1-benzyl-2-methylpiperidin-4-yl)cyanamide
CID 130964411
1-benzyl-N-methylazetidin-2-amine
CID 57429452
(4S)-1-benzyl-4-propan-2-ylpiperidin-2-one
CID 171430314
3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile
CID 84679202
2-amino-1-benzylpiperidine-4-carbonitrile
CID 141163059

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile?
The IUPAC name of 2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile (CID 83851118) is 2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile.
What is the SMILES notation for 2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile?
The canonical SMILES for 2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile is CC(C)C1C(CC#N)CCN1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile?
The InChIKey is VUGXLAOUDNPJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-13(2)16-15(8-10-17)9-11-18(16)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-9,11-12H2,1-2H3.
What are the key properties of 2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile?
2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile has a molecular weight of 242.37 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile is sourced from PubChem (CID 83851118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).