1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine

C16H22Cl2N2 — CID 81152611

IUPAC1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine
SMILESClCc1ccc(N2CCN(C3CCCC3)CC2)c(Cl)c1
InChIInChI=1S/C16H22Cl2N2/c17-12-13-5-6-16(15(18)11-13)20-9-7-19(8-10-20)14-3-1-2-4-14/h5-6,11,14H,1-4,7-10,12H2
InChIKeyYEINNKLZYWKZLF-UHFFFAOYSA-N
MW313.27 g/mol
LogP4.14
Rot. Bonds3

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

1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine (PubChem CID 81152611) has the molecular formula C16H22Cl2N2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine.

Molecular Properties

Compound Name1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine
PubChem CID81152611
Molecular FormulaC16H22Cl2N2
Molecular Weight313.27 g/mol
Exact Mass312.12
IUPAC Name1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine
SMILESClCc1ccc(N2CCN(C3CCCC3)CC2)c(Cl)c1
InChIInChI=1S/C16H22Cl2N2/c17-12-13-5-6-16(15(18)11-13)20-9-7-19(8-10-20)14-3-1-2-4-14/h5-6,11,14H,1-4,7-10,12H2
InChIKeyYEINNKLZYWKZLF-UHFFFAOYSA-N
XLogP4.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 54.14
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

[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methanamine
CID 63089006
N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 81149173
1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine
CID 81151438
2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 81152383
8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane
CID 81151754
N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine
CID 81145900
1-[2-chloro-4-(chloromethyl)phenyl]-3-methylpyrrolidine
CID 81151434
1-[2-chloro-4-(chloromethyl)phenyl]-2-methylazepane
CID 81150934
[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]methanol
CID 62369446
3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 81151554
4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide
CID 81151854
1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine
CID 81151197

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine?
The IUPAC name of 1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine (CID 81152611) is 1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine.
What is the SMILES notation for 1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine?
The canonical SMILES for 1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine is ClCc1ccc(N2CCN(C3CCCC3)CC2)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine?
The InChIKey is YEINNKLZYWKZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2/c17-12-13-5-6-16(15(18)11-13)20-9-7-19(8-10-20)14-3-1-2-4-14/h5-6,11,14H,1-4,7-10,12H2.
What are the key properties of 1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine?
1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine has a molecular weight of 313.27 g/mol, XLogP of 4.14, 3 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-cyclopentylpiperazine is sourced from PubChem (CID 81152611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).