1-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine

C16H25ClN2 — CID 62775865

IUPAC1-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine
SMILESCc1cc(CCl)ccc1N1CCN(CC(C)C)CC1
InChIInChI=1S/C16H25ClN2/c1-13(2)12-18-6-8-19(9-7-18)16-5-4-15(11-17)10-14(16)3/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeySJILXMMIAZKXNJ-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.51
Rot. Bonds4

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

1-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine (PubChem CID 62775865) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine
PubChem CID62775865
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name1-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine
SMILESCc1cc(CCl)ccc1N1CCN(CC(C)C)CC1
InChIInChI=1S/C16H25ClN2/c1-13(2)12-18-6-8-19(9-7-18)16-5-4-15(11-17)10-14(16)3/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeySJILXMMIAZKXNJ-UHFFFAOYSA-N
XLogP3.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.51
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-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine?
The IUPAC name of 1-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine (CID 62775865) is 1-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine?
The canonical SMILES for 1-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine is Cc1cc(CCl)ccc1N1CCN(CC(C)C)CC1.
What is the InChIKey of 1-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine?
The InChIKey is SJILXMMIAZKXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-13(2)12-18-6-8-19(9-7-18)16-5-4-15(11-17)10-14(16)3/h4-5,10,13H,6-9,11-12H2,1-3H3.
What are the key properties of 1-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine?
1-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine has a molecular weight of 280.84 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine is sourced from PubChem (CID 62775865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).