4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride

C18H24Cl3N3O — CID 10222918

IUPAC4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(OCCN2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C18H22ClN3O.2ClH/c19-17-3-1-2-4-18(17)22-11-9-21(10-12-22)13-14-23-16-7-5-15(20)6-8-16;;/h1-8H,9-14,20H2;2*1H
InChIKeyLYXLMFMLSDRNKV-UHFFFAOYSA-N
MW404.77 g/mol
LogP3.97
Rot. Bonds5

About 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride

4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride (PubChem CID 10222918) has the molecular formula C18H24Cl3N3O and a molecular weight of 404.77 g/mol. Its IUPAC name is 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride.

Molecular Properties

Compound Name4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride
PubChem CID10222918
Molecular FormulaC18H24Cl3N3O
Molecular Weight404.77 g/mol
Exact Mass403.10
IUPAC Name4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(OCCN2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C18H22ClN3O.2ClH/c19-17-3-1-2-4-18(17)22-11-9-21(10-12-22)13-14-23-16-7-5-15(20)6-8-16;;/h1-8H,9-14,20H2;2*1H
InChIKeyLYXLMFMLSDRNKV-UHFFFAOYSA-N
XLogP3.97
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.77
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]benzene-1,2-diamine
CID 11473477
4-[2-(4-phenylpiperazin-1-yl)ethoxy]aniline
CID 15573951
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
CID 11268901
4-[4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]sulfonylmorpholine
CID 55471571
4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline
CID 55050236
4-(2-morpholin-4-ylethoxy)aniline;hydrochloride
CID 89422137
1-(2-fluorophenyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazine
CID 45006688
4-[2-(4-phenylpiperazin-1-yl)ethoxy]benzene-1,2-diamine
CID 11404189
[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl carbamate
CID 44538760
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
4-[4-(2-chlorophenyl)piperazin-1-yl]butan-2-amine
CID 60842133
1-phenyl-4-[2-(4-phenylphenoxy)ethyl]piperazine
CID 94036722

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride?
The IUPAC name of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride (CID 10222918) is 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride.
What is the SMILES notation for 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride?
The canonical SMILES for 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride is Cl.Cl.Nc1ccc(OCCN2CCN(c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride?
The InChIKey is LYXLMFMLSDRNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O.2ClH/c19-17-3-1-2-4-18(17)22-11-9-21(10-12-22)13-14-23-16-7-5-15(20)6-8-16;;/h1-8H,9-14,20H2;2*1H.
What are the key properties of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride?
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride has a molecular weight of 404.77 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride is sourced from PubChem (CID 10222918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).