1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine

C14H20BrClN2 — CID 107079569

IUPAC1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine
SMILESCCCN1CCN(c2cccc(Cl)c2CBr)CC1
InChIInChI=1S/C14H20BrClN2/c1-2-6-17-7-9-18(10-8-17)14-5-3-4-13(16)12(14)11-15/h3-5H,2,6-11H2,1H3
InChIKeyKZCCNDUAQLHILR-UHFFFAOYSA-N
MW331.69 g/mol
LogP3.77
Rot. Bonds4

About 1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine

1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine (PubChem CID 107079569) has the molecular formula C14H20BrClN2 and a molecular weight of 331.69 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine
PubChem CID107079569
Molecular FormulaC14H20BrClN2
Molecular Weight331.69 g/mol
Exact Mass330.05
IUPAC Name1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine
SMILESCCCN1CCN(c2cccc(Cl)c2CBr)CC1
InChIInChI=1S/C14H20BrClN2/c1-2-6-17-7-9-18(10-8-17)14-5-3-4-13(16)12(14)11-15/h3-5H,2,6-11H2,1H3
InChIKeyKZCCNDUAQLHILR-UHFFFAOYSA-N
XLogP3.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane
CID 107079656
4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine
CID 107083539
2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine
CID 107079284
1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine
CID 107080806
1-butyl-4-(2,3-dichlorophenyl)piperazine
CID 58358826
1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine
CID 107082799
2-chloro-6-(4-propylpiperazin-1-yl)benzenecarboximidamide
CID 62502940
1-(3-chloro-2-methylphenyl)-4-pentylpiperazine
CID 20649335
1-(2,3-dichlorophenyl)-4-hexylpiperazine
CID 155107965
1-(2-chloro-3-pyridinyl)-4-propylpiperazine
CID 174659885
2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline
CID 158515954
2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol
CID 43592257

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine?
The IUPAC name of 1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine (CID 107079569) is 1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine.
What is the SMILES notation for 1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine?
The canonical SMILES for 1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine is CCCN1CCN(c2cccc(Cl)c2CBr)CC1.
What is the InChIKey of 1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine?
The InChIKey is KZCCNDUAQLHILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2/c1-2-6-17-7-9-18(10-8-17)14-5-3-4-13(16)12(14)11-15/h3-5H,2,6-11H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine?
1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine has a molecular weight of 331.69 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine is sourced from PubChem (CID 107079569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).