1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine

C13H19ClN2O — CID 171281064

IUPAC1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine
SMILESCOc1cc([C@H](C)N2CCNCC2)ccc1Cl
InChIInChI=1S/C13H19ClN2O/c1-10(16-7-5-15-6-8-16)11-3-4-12(14)13(9-11)17-2/h3-4,9-10,15H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyGMRUWQRQWNKOQO-JTQLQIEISA-N
MW254.76 g/mol
LogP2.31
Rot. Bonds3

About 1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine

1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine (PubChem CID 171281064) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine
PubChem CID171281064
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine
SMILESCOc1cc([C@H](C)N2CCNCC2)ccc1Cl
InChIInChI=1S/C13H19ClN2O/c1-10(16-7-5-15-6-8-16)11-3-4-12(14)13(9-11)17-2/h3-4,9-10,15H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyGMRUWQRQWNKOQO-JTQLQIEISA-N
XLogP2.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazine
CID 28798624
1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine
CID 171281094
2-methoxy-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288751
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171168811
1-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171166411
1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine
CID 171309433
1-[1-(3-chloro-4-fluorophenyl)ethyl]piperazine
CID 61057488
(3R)-3-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190736
1-[(1R)-1-(6-methoxynaphthalen-2-yl)ethyl]piperazine
CID 171286074
1-[(1R)-1-(4-methoxyphenyl)ethyl]piperazine
CID 7047764
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165445
1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine
CID 92754399

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine (CID 171281064) is 1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine is COc1cc([C@H](C)N2CCNCC2)ccc1Cl.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine?
The InChIKey is GMRUWQRQWNKOQO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-10(16-7-5-15-6-8-16)11-3-4-12(14)13(9-11)17-2/h3-4,9-10,15H,5-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine?
1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine has a molecular weight of 254.76 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 171281064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).