1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine

C15H22Cl2N2 — CID 81151197

IUPAC1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(c2ccc(CCl)cc2Cl)CC1
InChIInChI=1S/C15H22Cl2N2/c1-12(2)11-18-5-7-19(8-6-18)15-4-3-13(10-16)9-14(15)17/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyBUUGNGATTOFYOZ-UHFFFAOYSA-N
MW301.26 g/mol
LogP3.86
Rot. Bonds4

About 1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine

1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine (PubChem CID 81151197) has the molecular formula C15H22Cl2N2 and a molecular weight of 301.26 g/mol. Its IUPAC name is 1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine
PubChem CID81151197
Molecular FormulaC15H22Cl2N2
Molecular Weight301.26 g/mol
Exact Mass300.12
IUPAC Name1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(c2ccc(CCl)cc2Cl)CC1
InChIInChI=1S/C15H22Cl2N2/c1-12(2)11-18-5-7-19(8-6-18)15-4-3-13(10-16)9-14(15)17/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyBUUGNGATTOFYOZ-UHFFFAOYSA-N
XLogP3.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine?
The IUPAC name of 1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine (CID 81151197) is 1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine?
The canonical SMILES for 1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine is CC(C)CN1CCN(c2ccc(CCl)cc2Cl)CC1.
What is the InChIKey of 1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine?
The InChIKey is BUUGNGATTOFYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2/c1-12(2)11-18-5-7-19(8-6-18)15-4-3-13(10-16)9-14(15)17/h3-4,9,12H,5-8,10-11H2,1-2H3.
What are the key properties of 1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine?
1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine has a molecular weight of 301.26 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine is sourced from PubChem (CID 81151197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).