4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile

C19H19ClN2 — CID 52747724

IUPAC4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC[C@H]2Cc2ccccc2Cl)cc1
InChIInChI=1S/C19H19ClN2/c20-19-6-2-1-4-17(19)12-18-5-3-11-22(18)14-16-9-7-15(13-21)8-10-16/h1-2,4,6-10,18H,3,5,11-12,14H2/t18-/m0/s1
InChIKeyFDZDFONAUACJIU-SFHVURJKSA-N
MW310.83 g/mol
LogP4.42
Rot. Bonds4

About 4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile

4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 52747724) has the molecular formula C19H19ClN2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID52747724
Molecular FormulaC19H19ClN2
Molecular Weight310.83 g/mol
Exact Mass310.12
IUPAC Name4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC[C@H]2Cc2ccccc2Cl)cc1
InChIInChI=1S/C19H19ClN2/c20-19-6-2-1-4-17(19)12-18-5-3-11-22(18)14-16-9-7-15(13-21)8-10-16/h1-2,4,6-10,18H,3,5,11-12,14H2/t18-/m0/s1
InChIKeyFDZDFONAUACJIU-SFHVURJKSA-N
XLogP4.42
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86319149
(2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile
CID 95173039
4-[(2-aminopiperidin-1-yl)methyl]benzonitrile
CID 160592003
3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid
CID 82183363
4-[(2-cyclopentylpyrrolidin-1-yl)methyl]benzonitrile
CID 61073075
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408270
4-(1-benzylpyrrolidin-2-yl)benzonitrile
CID 164673724
2-[(2-chlorophenyl)methyl]-1-methylpyrrolidine
CID 23452576
3-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 47529696
2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 95172453
2-[(2R)-1-benzylpyrrolidin-2-yl]acetonitrile
CID 124565775
4-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butanoic acid
CID 124564416

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile (CID 52747724) is 4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC[C@H]2Cc2ccccc2Cl)cc1.
What is the InChIKey of 4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is FDZDFONAUACJIU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19ClN2/c20-19-6-2-1-4-17(19)12-18-5-3-11-22(18)14-16-9-7-15(13-21)8-10-16/h1-2,4,6-10,18H,3,5,11-12,14H2/t18-/m0/s1.
What are the key properties of 4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile?
4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 310.83 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 52747724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).