1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid

C14H19ClN2O5 — CID 2943827

IUPAC1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid
SMILESClc1cccc(OCCN2CCNCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H17ClN2O.C2H2O4/c13-11-2-1-3-12(10-11)16-9-8-15-6-4-14-5-7-15;3-1(4)2(5)6/h1-3,10,14H,4-9H2;(H,3,4)(H,5,6)
InChIKeyHJNBBHSTNLCHSF-UHFFFAOYSA-N
MW330.77 g/mol
LogP0.78
Rot. Bonds4

About 1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid

1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid (PubChem CID 2943827) has the molecular formula C14H19ClN2O5 and a molecular weight of 330.77 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid
PubChem CID2943827
Molecular FormulaC14H19ClN2O5
Molecular Weight330.77 g/mol
Exact Mass330.10
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid
SMILESClc1cccc(OCCN2CCNCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H17ClN2O.C2H2O4/c13-11-2-1-3-12(10-11)16-9-8-15-6-4-14-5-7-15;3-1(4)2(5)6/h1-3,10,14H,4-9H2;(H,3,4)(H,5,6)
InChIKeyHJNBBHSTNLCHSF-UHFFFAOYSA-N
XLogP0.78
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-(4-Chlorophenoxy)ethyl)piperazine
CID 894310
1-{2-[2-(4-Fluorophenoxy)ethoxy]ethyl}piperazine oxalate
CID 2922713
1-[4-(2-Chlorophenoxy)butyl]piperazine oxalate
CID 2924265
[4-(4-Chlorophenoxy)-2-butyn-1-yl]isopropylamine oxalate
CID 2961051
4-[4-(4-Chlorophenoxy)-2-butyn-1-yl]morpholine oxalate
CID 2961620
[2-(3-Chloro-phenoxy)-butylamino]-acetic acid
CID 10108471
4-[2-(3-Chlorophenoxy)ethyl]morpholine ethanedioate
CID 644755
1-[2-(3,4-Dichlorophenoxy)ethyl]piperidine oxalate
CID 2923281
1-[2-(3,4-Dichlorophenoxy)ethyl]-4-methylpiperazine oxalate
CID 2923730
[2-(3-Chlorophenoxy)ethyl]dimethylamine oxalate
CID 2934029
4-[2-(3,4-Dichlorophenoxy)ethyl]-2,6-dimethylmorpholine oxalate
CID 2934179
[3-(3-Chlorophenoxy)propyl]dimethylamine oxalate
CID 2934928

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid (CID 2943827) is 1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid is Clc1cccc(OCCN2CCNCC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid?
The InChIKey is HJNBBHSTNLCHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O.C2H2O4/c13-11-2-1-3-12(10-11)16-9-8-15-6-4-14-5-7-15;3-1(4)2(5)6/h1-3,10,14H,4-9H2;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid?
1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid has a molecular weight of 330.77 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]piperazine;oxalic acid is sourced from PubChem (CID 2943827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).