1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile

C18H17ClN2 — CID 4991366

IUPAC1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile
SMILESN#CC1CN(Cc2ccccc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2/c19-17-8-6-15(7-9-17)18-13-21(12-16(18)10-20)11-14-4-2-1-3-5-14/h1-9,16,18H,11-13H2
InChIKeyZKQZXOHHGSSQLN-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.08
Rot. Bonds3

About 1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile

1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile (PubChem CID 4991366) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile
PubChem CID4991366
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile
SMILESN#CC1CN(Cc2ccccc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2/c19-17-8-6-15(7-9-17)18-13-21(12-16(18)10-20)11-14-4-2-1-3-5-14/h1-9,16,18H,11-13H2
InChIKeyZKQZXOHHGSSQLN-UHFFFAOYSA-N
XLogP4.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate
CID 66818981
2-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanamine
CID 68756665
sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate
CID 165455948
1-benzylazetidine-3-carbonitrile
CID 19814762
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile
CID 66999687
[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol
CID 59438124
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate
CID 66819057
1-benzyl-3-methyl-4-phenylpyrrolidine
CID 3522572
(4S)-1-benzyl-3-methyl-4-phenylpyrrolidine
CID 71104653

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile (CID 4991366) is 1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile is N#CC1CN(Cc2ccccc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile?
The InChIKey is ZKQZXOHHGSSQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2/c19-17-8-6-15(7-9-17)18-13-21(12-16(18)10-20)11-14-4-2-1-3-5-14/h1-9,16,18H,11-13H2.
What are the key properties of 1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile?
1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile has a molecular weight of 296.80 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 4991366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).