1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine

C13H18BrClN2 — CID 107079595

IUPAC1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine
SMILESCCN1CCN(c2ccc(CBr)cc2Cl)CC1
InChIInChI=1S/C13H18BrClN2/c1-2-16-5-7-17(8-6-16)13-4-3-11(10-14)9-12(13)15/h3-4,9H,2,5-8,10H2,1H3
InChIKeyUZEJOSKGCFOLGW-UHFFFAOYSA-N
MW317.66 g/mol
LogP3.38
Rot. Bonds3

About 1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine

1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine (PubChem CID 107079595) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine
PubChem CID107079595
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC Name1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine
SMILESCCN1CCN(c2ccc(CBr)cc2Cl)CC1
InChIInChI=1S/C13H18BrClN2/c1-2-16-5-7-17(8-6-16)13-4-3-11(10-14)9-12(13)15/h3-4,9H,2,5-8,10H2,1H3
InChIKeyUZEJOSKGCFOLGW-UHFFFAOYSA-N
XLogP3.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 53.38
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-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine?
The IUPAC name of 1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine (CID 107079595) is 1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine?
The canonical SMILES for 1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine is CCN1CCN(c2ccc(CBr)cc2Cl)CC1.
What is the InChIKey of 1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine?
The InChIKey is UZEJOSKGCFOLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2/c1-2-16-5-7-17(8-6-16)13-4-3-11(10-14)9-12(13)15/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine?
1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine has a molecular weight of 317.66 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine is sourced from PubChem (CID 107079595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).