1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine

C13H19ClN2O — CID 120833653

IUPAC1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine
SMILESCCOc1c(Cl)cccc1CN1CCNCC1
InChIInChI=1S/C13H19ClN2O/c1-2-17-13-11(4-3-5-12(13)14)10-16-8-6-15-7-9-16/h3-5,15H,2,6-10H2,1H3
InChIKeySHJKPGALWZNZJA-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.14
Rot. Bonds4

About 1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine

1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine (PubChem CID 120833653) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine
PubChem CID120833653
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine
SMILESCCOc1c(Cl)cccc1CN1CCNCC1
InChIInChI=1S/C13H19ClN2O/c1-2-17-13-11(4-3-5-12(13)14)10-16-8-6-15-7-9-16/h3-5,15H,2,6-10H2,1H3
InChIKeySHJKPGALWZNZJA-UHFFFAOYSA-N
XLogP2.14
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120845844
1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 120838975
1-[(2-ethoxy-3,4-dimethylphenyl)methyl]piperazine
CID 117374509
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
1-[(3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 82509697
1-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine;piperazine
CID 174835848
1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine
CID 117394079
1-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]piperazine
CID 82305365
1-(3-chloro-2-ethoxyphenyl)-N-methylmethanamine
CID 58664109
1-chloro-2-ethoxy-3-propylbenzene
CID 143260119
1-[(2-ethylphenyl)methyl]piperazine
CID 62415674
1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120841087

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine (CID 120833653) is 1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine is CCOc1c(Cl)cccc1CN1CCNCC1.
What is the InChIKey of 1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine?
The InChIKey is SHJKPGALWZNZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-2-17-13-11(4-3-5-12(13)14)10-16-8-6-15-7-9-16/h3-5,15H,2,6-10H2,1H3.
What are the key properties of 1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine?
1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine has a molecular weight of 254.76 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 120833653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).