1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine

C15H21ClN2 — CID 114054621

IUPAC1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine
SMILESCc1ccc(N2CCN(C3CC3)CC2)c(CCl)c1
InChIInChI=1S/C15H21ClN2/c1-12-2-5-15(13(10-12)11-16)18-8-6-17(7-9-18)14-3-4-14/h2,5,10,14H,3-4,6-9,11H2,1H3
InChIKeyWSGHASJHIWHURV-UHFFFAOYSA-N
MW264.80 g/mol
LogP3.02
Rot. Bonds3

About 1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine

1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine (PubChem CID 114054621) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine
PubChem CID114054621
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine
SMILESCc1ccc(N2CCN(C3CC3)CC2)c(CCl)c1
InChIInChI=1S/C15H21ClN2/c1-12-2-5-15(13(10-12)11-16)18-8-6-17(7-9-18)14-3-4-14/h2,5,10,14H,3-4,6-9,11H2,1H3
InChIKeyWSGHASJHIWHURV-UHFFFAOYSA-N
XLogP3.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 53.02
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-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine?
The IUPAC name of 1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine (CID 114054621) is 1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine.
What is the SMILES notation for 1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine?
The canonical SMILES for 1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine is Cc1ccc(N2CCN(C3CC3)CC2)c(CCl)c1.
What is the InChIKey of 1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine?
The InChIKey is WSGHASJHIWHURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-12-2-5-15(13(10-12)11-16)18-8-6-17(7-9-18)14-3-4-14/h2,5,10,14H,3-4,6-9,11H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine?
1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine has a molecular weight of 264.80 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine is sourced from PubChem (CID 114054621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).