3-benzyl-1-(2-chloro-6-methylphenyl)piperazine

C18H21ClN2 — CID 66255496

IUPAC3-benzyl-1-(2-chloro-6-methylphenyl)piperazine
SMILESCc1cccc(Cl)c1N1CCNC(Cc2ccccc2)C1
InChIInChI=1S/C18H21ClN2/c1-14-6-5-9-17(19)18(14)21-11-10-20-16(13-21)12-15-7-3-2-4-8-15/h2-9,16,20H,10-13H2,1H3
InChIKeyLNWCFIJKFNUNAN-UHFFFAOYSA-N
MW300.83 g/mol
LogP3.67
Rot. Bonds3

About 3-benzyl-1-(2-chloro-6-methylphenyl)piperazine

3-benzyl-1-(2-chloro-6-methylphenyl)piperazine (PubChem CID 66255496) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 3-benzyl-1-(2-chloro-6-methylphenyl)piperazine.

Molecular Properties

Compound Name3-benzyl-1-(2-chloro-6-methylphenyl)piperazine
PubChem CID66255496
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name3-benzyl-1-(2-chloro-6-methylphenyl)piperazine
SMILESCc1cccc(Cl)c1N1CCNC(Cc2ccccc2)C1
InChIInChI=1S/C18H21ClN2/c1-14-6-5-9-17(19)18(14)21-11-10-20-16(13-21)12-15-7-3-2-4-8-15/h2-9,16,20H,10-13H2,1H3
InChIKeyLNWCFIJKFNUNAN-UHFFFAOYSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2-chloro-6-methylphenyl)piperazine?
The IUPAC name of 3-benzyl-1-(2-chloro-6-methylphenyl)piperazine (CID 66255496) is 3-benzyl-1-(2-chloro-6-methylphenyl)piperazine.
What is the SMILES notation for 3-benzyl-1-(2-chloro-6-methylphenyl)piperazine?
The canonical SMILES for 3-benzyl-1-(2-chloro-6-methylphenyl)piperazine is Cc1cccc(Cl)c1N1CCNC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-1-(2-chloro-6-methylphenyl)piperazine?
The InChIKey is LNWCFIJKFNUNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2/c1-14-6-5-9-17(19)18(14)21-11-10-20-16(13-21)12-15-7-3-2-4-8-15/h2-9,16,20H,10-13H2,1H3.
What are the key properties of 3-benzyl-1-(2-chloro-6-methylphenyl)piperazine?
3-benzyl-1-(2-chloro-6-methylphenyl)piperazine has a molecular weight of 300.83 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2-chloro-6-methylphenyl)piperazine is sourced from PubChem (CID 66255496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).