1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine

C13H19ClN2O — CID 92754399

IUPAC1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine
SMILESCOc1ccc(Cl)cc1[C@H](C)N1CCNCC1
InChIInChI=1S/C13H19ClN2O/c1-10(16-7-5-15-6-8-16)12-9-11(14)3-4-13(12)17-2/h3-4,9-10,15H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyPJYHJCWDWQDTBW-JTQLQIEISA-N
MW254.76 g/mol
LogP2.31
Rot. Bonds3

About 1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine

1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine (PubChem CID 92754399) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine
PubChem CID92754399
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine
SMILESCOc1ccc(Cl)cc1[C@H](C)N1CCNCC1
InChIInChI=1S/C13H19ClN2O/c1-10(16-7-5-15-6-8-16)12-9-11(14)3-4-13(12)17-2/h3-4,9-10,15H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyPJYHJCWDWQDTBW-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-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171274106
1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171286734
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride
CID 171296852
1-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171164703
1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171177902
1-[1-(2,5-dimethoxyphenyl)ethyl]-1,4-diazepane
CID 3724554
(3S)-3-(5-chloro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 95486981
1-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]piperazine;dihydrochloride
CID 171289338
1-[(1R)-1-(5-chloro-2-methoxyphenyl)pentyl]piperazine
CID 171308385
1-[(S)-(5-chloro-2-methoxyphenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171283371
1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]piperazine
CID 131320342
1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3847028

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine (CID 92754399) is 1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine is COc1ccc(Cl)cc1[C@H](C)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine?
The InChIKey is PJYHJCWDWQDTBW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-10(16-7-5-15-6-8-16)12-9-11(14)3-4-13(12)17-2/h3-4,9-10,15H,5-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine?
1-[(1S)-1-(5-chloro-2-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-(5-chloro-2-methoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 92754399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).