(3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine

C12H17ClN2 — CID 96801099

IUPAC(3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine
SMILESCc1ccc(N2CCN[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C12H17ClN2/c1-9-3-4-12(11(13)7-9)15-6-5-14-10(2)8-15/h3-4,7,10,14H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyDIAHPFGHCZCVAF-JTQLQIEISA-N
MW224.73 g/mol
LogP2.45
Rot. Bonds1

About (3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine

(3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine (PubChem CID 96801099) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is (3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine
PubChem CID96801099
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name(3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine
SMILESCc1ccc(N2CCN[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C12H17ClN2/c1-9-3-4-12(11(13)7-9)15-6-5-14-10(2)8-15/h3-4,7,10,14H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyDIAHPFGHCZCVAF-JTQLQIEISA-N
XLogP2.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine?
The IUPAC name of (3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine (CID 96801099) is (3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine.
What is the SMILES notation for (3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine?
The canonical SMILES for (3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine is Cc1ccc(N2CCN[C@@H](C)C2)c(Cl)c1.
What is the InChIKey of (3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine?
The InChIKey is DIAHPFGHCZCVAF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17ClN2/c1-9-3-4-12(11(13)7-9)15-6-5-14-10(2)8-15/h3-4,7,10,14H,5-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine?
(3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine has a molecular weight of 224.73 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine is sourced from PubChem (CID 96801099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).