1-(1-chloro-1-phenylethyl)piperazine;hydrochloride

C12H18Cl2N2 — CID 70587857

IUPAC1-(1-chloro-1-phenylethyl)piperazine;hydrochloride
SMILESCC(Cl)(c1ccccc1)N1CCNCC1.Cl
InChIInChI=1S/C12H17ClN2.ClH/c1-12(13,11-5-3-2-4-6-11)15-9-7-14-8-10-15;/h2-6,14H,7-10H2,1H3;1H
InChIKeyPEHJTFUGVLOEHQ-UHFFFAOYSA-N
MW261.20 g/mol
LogP2.43
Rot. Bonds2

About 1-(1-chloro-1-phenylethyl)piperazine;hydrochloride

1-(1-chloro-1-phenylethyl)piperazine;hydrochloride (PubChem CID 70587857) has the molecular formula C12H18Cl2N2 and a molecular weight of 261.20 g/mol. Its IUPAC name is 1-(1-chloro-1-phenylethyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-(1-chloro-1-phenylethyl)piperazine;hydrochloride
PubChem CID70587857
Molecular FormulaC12H18Cl2N2
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name1-(1-chloro-1-phenylethyl)piperazine;hydrochloride
SMILESCC(Cl)(c1ccccc1)N1CCNCC1.Cl
InChIInChI=1S/C12H17ClN2.ClH/c1-12(13,11-5-3-2-4-6-11)15-9-7-14-8-10-15;/h2-6,14H,7-10H2,1H3;1H
InChIKeyPEHJTFUGVLOEHQ-UHFFFAOYSA-N
XLogP2.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Norchlorcyclizine
CID 9340
1-Benzylpiperazine
CID 75994
Benzhydrylpiperazine
CID 70048
1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, hydrochloride (1:2)
CID 2728761
1-Benzyl-4-methyl-piperazine
CID 763557
1-(4-Fluorobenzyl)piperazine
CID 796563
1-(3-Chlorobenzyl)piperazine
CID 764727
N-Benzyl-N-methylpiperidin-4-amine--hydrogen chloride (1/1)
CID 24746773
1-(3-Phenylpropyl)piperazine
CID 796534
1-(3-Fluorobenzyl)piperazine
CID 903813
1,2-Ethanediamine, N1,N1-dimethyl-N2-(phenylmethyl)-
CID 66029
Piperazine, 1-[(4-chlorophenyl)methyl]-, hydrochloride (1:1)
CID 20437422

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-1-phenylethyl)piperazine;hydrochloride?
The IUPAC name of 1-(1-chloro-1-phenylethyl)piperazine;hydrochloride (CID 70587857) is 1-(1-chloro-1-phenylethyl)piperazine;hydrochloride.
What is the SMILES notation for 1-(1-chloro-1-phenylethyl)piperazine;hydrochloride?
The canonical SMILES for 1-(1-chloro-1-phenylethyl)piperazine;hydrochloride is CC(Cl)(c1ccccc1)N1CCNCC1.Cl.
What is the InChIKey of 1-(1-chloro-1-phenylethyl)piperazine;hydrochloride?
The InChIKey is PEHJTFUGVLOEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2.ClH/c1-12(13,11-5-3-2-4-6-11)15-9-7-14-8-10-15;/h2-6,14H,7-10H2,1H3;1H.
What are the key properties of 1-(1-chloro-1-phenylethyl)piperazine;hydrochloride?
1-(1-chloro-1-phenylethyl)piperazine;hydrochloride has a molecular weight of 261.20 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-1-phenylethyl)piperazine;hydrochloride is sourced from PubChem (CID 70587857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).