1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine

C14H21ClN2O — CID 12730772

IUPAC1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine
SMILESCN1CCN(CCCOc2cccc(Cl)c2)CC1
InChIInChI=1S/C14H21ClN2O/c1-16-7-9-17(10-8-16)6-3-11-18-14-5-2-4-13(15)12-14/h2,4-5,12H,3,6-11H2,1H3
InChIKeyWJJUZLTUFLIIQW-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.36
Rot. Bonds5

About 1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine

1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine (PubChem CID 12730772) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine
PubChem CID12730772
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine
SMILESCN1CCN(CCCOc2cccc(Cl)c2)CC1
InChIInChI=1S/C14H21ClN2O/c1-16-7-9-17(10-8-16)6-3-11-18-14-5-2-4-13(15)12-14/h2,4-5,12H,3,6-11H2,1H3
InChIKeyWJJUZLTUFLIIQW-UHFFFAOYSA-N
XLogP2.36
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine?
The IUPAC name of 1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine (CID 12730772) is 1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine is CN1CCN(CCCOc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine?
The InChIKey is WJJUZLTUFLIIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-16-7-9-17(10-8-16)6-3-11-18-14-5-2-4-13(15)12-14/h2,4-5,12H,3,6-11H2,1H3.
What are the key properties of 1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine?
1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine has a molecular weight of 268.79 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenoxy)propyl]-4-methylpiperazine is sourced from PubChem (CID 12730772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).