1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride

C12H19Cl3N2O — CID 67103597

IUPAC1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride
SMILESCOc1cc(N2CCNC(C)C2)ccc1Cl.Cl.Cl
InChIInChI=1S/C12H17ClN2O.2ClH/c1-9-8-15(6-5-14-9)10-3-4-11(13)12(7-10)16-2;;/h3-4,7,9,14H,5-6,8H2,1-2H3;2*1H
InChIKeyNZVBHHMHKUOAKI-UHFFFAOYSA-N
MW313.66 g/mol
LogP2.99
Rot. Bonds2

About 1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride

1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride (PubChem CID 67103597) has the molecular formula C12H19Cl3N2O and a molecular weight of 313.66 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride
PubChem CID67103597
Molecular FormulaC12H19Cl3N2O
Molecular Weight313.66 g/mol
Exact Mass312.06
IUPAC Name1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride
SMILESCOc1cc(N2CCNC(C)C2)ccc1Cl.Cl.Cl
InChIInChI=1S/C12H17ClN2O.2ClH/c1-9-8-15(6-5-14-9)10-3-4-11(13)12(7-10)16-2;;/h3-4,7,9,14H,5-6,8H2,1-2H3;2*1H
InChIKeyNZVBHHMHKUOAKI-UHFFFAOYSA-N
XLogP2.99
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.66
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride (CID 67103597) is 1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride is COc1cc(N2CCNC(C)C2)ccc1Cl.Cl.Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride?
The InChIKey is NZVBHHMHKUOAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O.2ClH/c1-9-8-15(6-5-14-9)10-3-4-11(13)12(7-10)16-2;;/h3-4,7,9,14H,5-6,8H2,1-2H3;2*1H.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride?
1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride has a molecular weight of 313.66 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride is sourced from PubChem (CID 67103597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).