1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine

C12H17ClN2O — CID 64924296

IUPAC1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine
SMILESCOc1ccc(N2CCNC(C)C2)cc1Cl
InChIInChI=1S/C12H17ClN2O/c1-9-8-15(6-5-14-9)10-3-4-12(16-2)11(13)7-10/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeySKMQCAXKGIIJNB-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.15
Rot. Bonds2

About 1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine

1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine (PubChem CID 64924296) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine
PubChem CID64924296
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine
SMILESCOc1ccc(N2CCNC(C)C2)cc1Cl
InChIInChI=1S/C12H17ClN2O/c1-9-8-15(6-5-14-9)10-3-4-12(16-2)11(13)7-10/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeySKMQCAXKGIIJNB-UHFFFAOYSA-N
XLogP2.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine (CID 64924296) is 1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine is COc1ccc(N2CCNC(C)C2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine?
The InChIKey is SKMQCAXKGIIJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-9-8-15(6-5-14-9)10-3-4-12(16-2)11(13)7-10/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine?
1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine has a molecular weight of 240.73 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine is sourced from PubChem (CID 64924296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).