2-(2-butylpyrrolidine-1-carbonyl)benzonitrile

C16H20N2O — CID 91784458

IUPAC2-(2-butylpyrrolidine-1-carbonyl)benzonitrile
SMILESCCCCC1CCCN1C(=O)c1ccccc1C#N
InChIInChI=1S/C16H20N2O/c1-2-3-8-14-9-6-11-18(14)16(19)15-10-5-4-7-13(15)12-17/h4-5,7,10,14H,2-3,6,8-9,11H2,1H3
InChIKeyNQGVLFDLLDRIDK-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.35
Rot. Bonds4

About 2-(2-butylpyrrolidine-1-carbonyl)benzonitrile

2-(2-butylpyrrolidine-1-carbonyl)benzonitrile (PubChem CID 91784458) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-(2-butylpyrrolidine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-(2-butylpyrrolidine-1-carbonyl)benzonitrile
PubChem CID91784458
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name2-(2-butylpyrrolidine-1-carbonyl)benzonitrile
SMILESCCCCC1CCCN1C(=O)c1ccccc1C#N
InChIInChI=1S/C16H20N2O/c1-2-3-8-14-9-6-11-18(14)16(19)15-10-5-4-7-13(15)12-17/h4-5,7,10,14H,2-3,6,8-9,11H2,1H3
InChIKeyNQGVLFDLLDRIDK-UHFFFAOYSA-N
XLogP3.35
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(2-thiophen-2-ylethyl)piperidine-1-carbonyl]benzonitrile
CID 70772329
[2-(3-bromopropyl)pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 80675629
(2-hydroxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 83056508
[2-(ethylamino)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62479621
(2-ethylpyrrolidin-1-yl)-(2-methylphenyl)methanone
CID 110604637
phenyl-(2-propylpiperidin-1-yl)methanone
CID 16637839
(3-hydroxy-2-methylphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 82828961
(2-ethylpyrrolidin-1-yl)-(2-iodophenyl)methanone
CID 55137776
[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62889270
(3-amino-2-methylphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 55076498
[2-(propylamino)phenyl]-(2-propylpiperidin-1-yl)methanone
CID 83044104
2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
CID 66260578

Frequently Asked Questions

What is the IUPAC name of 2-(2-butylpyrrolidine-1-carbonyl)benzonitrile?
The IUPAC name of 2-(2-butylpyrrolidine-1-carbonyl)benzonitrile (CID 91784458) is 2-(2-butylpyrrolidine-1-carbonyl)benzonitrile.
What is the SMILES notation for 2-(2-butylpyrrolidine-1-carbonyl)benzonitrile?
The canonical SMILES for 2-(2-butylpyrrolidine-1-carbonyl)benzonitrile is CCCCC1CCCN1C(=O)c1ccccc1C#N.
What is the InChIKey of 2-(2-butylpyrrolidine-1-carbonyl)benzonitrile?
The InChIKey is NQGVLFDLLDRIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-2-3-8-14-9-6-11-18(14)16(19)15-10-5-4-7-13(15)12-17/h4-5,7,10,14H,2-3,6,8-9,11H2,1H3.
What are the key properties of 2-(2-butylpyrrolidine-1-carbonyl)benzonitrile?
2-(2-butylpyrrolidine-1-carbonyl)benzonitrile has a molecular weight of 256.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butylpyrrolidine-1-carbonyl)benzonitrile is sourced from PubChem (CID 91784458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).