(2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile

C14H19ClN3+ — CID 8591104

IUPAC(2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile
SMILESCc1ccc(Cl)cc1N1CC[NH+]([C@@H](C)C#N)CC1
InChIInChI=1S/C14H18ClN3/c1-11-3-4-13(15)9-14(11)18-7-5-17(6-8-18)12(2)10-16/h3-4,9,12H,5-8H2,1-2H3/p+1/t12-/m0/s1
InChIKeyYPJFFLJUQBJTJW-LBPRGKRZSA-O
MW264.78 g/mol
LogP1.27
Rot. Bonds2

About (2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile

(2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile (PubChem CID 8591104) has the molecular formula C14H19ClN3+ and a molecular weight of 264.78 g/mol. Its IUPAC name is (2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile
PubChem CID8591104
Molecular FormulaC14H19ClN3+
Molecular Weight264.78 g/mol
Exact Mass264.13
IUPAC Name(2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile
SMILESCc1ccc(Cl)cc1N1CC[NH+]([C@@H](C)C#N)CC1
InChIInChI=1S/C14H18ClN3/c1-11-3-4-13(15)9-14(11)18-7-5-17(6-8-18)12(2)10-16/h3-4,9,12H,5-8H2,1-2H3/p+1/t12-/m0/s1
InChIKeyYPJFFLJUQBJTJW-LBPRGKRZSA-O
XLogP1.27
TPSA31.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4744349
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 9349041
5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile
CID 78823634
1-(5-chloro-2-methylphenyl)piperazine
CID 693767
1-(5-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 900483
4-(5-chloro-2-methylphenyl)morpholine-2-carbonitrile
CID 117009748
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
(2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propanamide
CID 8591101
4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002
1-(5-chloro-2-methylphenyl)-3,3-difluoropyrrolidine
CID 117007615
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylpyrimidine
CID 163352025
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile?
The IUPAC name of (2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile (CID 8591104) is (2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for (2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile?
The canonical SMILES for (2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile is Cc1ccc(Cl)cc1N1CC[NH+]([C@@H](C)C#N)CC1.
What is the InChIKey of (2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile?
The InChIKey is YPJFFLJUQBJTJW-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H18ClN3/c1-11-3-4-13(15)9-14(11)18-7-5-17(6-8-18)12(2)10-16/h3-4,9,12H,5-8H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of (2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile?
(2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile has a molecular weight of 264.78 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 8591104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).