1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride

C13H21Cl3N2O — CID 11427409

IUPAC1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride
SMILESCOc1cccc(N2CCN(CCCl)CC2)c1.Cl.Cl
InChIInChI=1S/C13H19ClN2O.2ClH/c1-17-13-4-2-3-12(11-13)16-9-7-15(6-5-14)8-10-16;;/h2-4,11H,5-10H2,1H3;2*1H
InChIKeyADGAVZPBHPZKRP-UHFFFAOYSA-N
MW327.68 g/mol
LogP2.90
Rot. Bonds4

About 1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride

1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride (PubChem CID 11427409) has the molecular formula C13H21Cl3N2O and a molecular weight of 327.68 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride
PubChem CID11427409
Molecular FormulaC13H21Cl3N2O
Molecular Weight327.68 g/mol
Exact Mass326.07
IUPAC Name1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride
SMILESCOc1cccc(N2CCN(CCCl)CC2)c1.Cl.Cl
InChIInChI=1S/C13H19ClN2O.2ClH/c1-17-13-4-2-3-12(11-13)16-9-7-15(6-5-14)8-10-16;;/h2-4,11H,5-10H2,1H3;2*1H
InChIKeyADGAVZPBHPZKRP-UHFFFAOYSA-N
XLogP2.90
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.68
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-chlorohexyl)-4-(3-methoxyphenyl)piperazine
CID 62229677
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethoxy]ethanamine
CID 79479255
N-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]propan-2-amine
CID 60841668
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
1-(3-methoxyphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 171069764
1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(3-methoxyphenyl)piperazine;hydrochloride
CID 118720226
1-(3-methoxyphenyl)-4-(oxiran-2-ylmethyl)piperazine
CID 10243741
(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-amine
CID 28599641
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
6-[4-(3-methoxyphenyl)piperazin-1-yl]hexan-3-amine
CID 106799286
1-iodo-4-(3-methoxyphenyl)piperazine
CID 142256394

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride?
The IUPAC name of 1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride (CID 11427409) is 1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride.
What is the SMILES notation for 1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride?
The canonical SMILES for 1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride is COc1cccc(N2CCN(CCCl)CC2)c1.Cl.Cl.
What is the InChIKey of 1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride?
The InChIKey is ADGAVZPBHPZKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O.2ClH/c1-17-13-4-2-3-12(11-13)16-9-7-15(6-5-14)8-10-16;;/h2-4,11H,5-10H2,1H3;2*1H.
What are the key properties of 1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride?
1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride has a molecular weight of 327.68 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride is sourced from PubChem (CID 11427409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).