1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid

C16H22BrClN2O5 — CID 2944706

IUPAC1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid
SMILESCc1cc(Cl)c(OCCCN2CCNCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H20BrClN2O.C2H2O4/c1-11-9-12(15)14(13(16)10-11)19-8-2-5-18-6-3-17-4-7-18;3-1(4)2(5)6/h9-10,17H,2-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyXEPZLRZEBPDNGU-UHFFFAOYSA-N
MW437.72 g/mol
LogP2.24
Rot. Bonds5

About 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid

1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid (PubChem CID 2944706) has the molecular formula C16H22BrClN2O5 and a molecular weight of 437.72 g/mol. Its IUPAC name is 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid
PubChem CID2944706
Molecular FormulaC16H22BrClN2O5
Molecular Weight437.72 g/mol
Exact Mass436.04
IUPAC Name1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid
SMILESCc1cc(Cl)c(OCCCN2CCNCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H20BrClN2O.C2H2O4/c1-11-9-12(15)14(13(16)10-11)19-8-2-5-18-6-3-17-4-7-18;3-1(4)2(5)6/h9-10,17H,2-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyXEPZLRZEBPDNGU-UHFFFAOYSA-N
XLogP2.24
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.72
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine
CID 2299454
4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid
CID 2924016
1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine
CID 2961137
4-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]morpholine
CID 2299958
1-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]ethyl]piperazine
CID 2299248
2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2935678
(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine
CID 7412942
1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]piperazine
CID 2195012
3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid
CID 2924197
N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid
CID 2924440
1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one
CID 62544411
1-[3-(2-chloro-4,6-dimethylphenoxy)propyl]piperidine
CID 2263039

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid?
The IUPAC name of 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid (CID 2944706) is 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid?
The canonical SMILES for 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid is Cc1cc(Cl)c(OCCCN2CCNCC2)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid?
The InChIKey is XEPZLRZEBPDNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2O.C2H2O4/c1-11-9-12(15)14(13(16)10-11)19-8-2-5-18-6-3-17-4-7-18;3-1(4)2(5)6/h9-10,17H,2-8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid?
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid has a molecular weight of 437.72 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid is sourced from PubChem (CID 2944706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).