1-[6-(2-bromo-4-methylphenoxy)hexyl]piperazine;oxalic acid

C19H29BrN2O5 — CID 23723185

IUPAC1-[6-(2-bromo-4-methylphenoxy)hexyl]piperazine;oxalic acid
SMILESCc1ccc(OCCCCCCN2CCNCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H27BrN2O.C2H2O4/c1-15-6-7-17(16(18)14-15)21-13-5-3-2-4-10-20-11-8-19-9-12-20;3-1(4)2(5)6/h6-7,14,19H,2-5,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyGYQYXEPUJJLZCA-UHFFFAOYSA-N
MW445.35 g/mol
LogP2.76
Rot. Bonds8

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

1-[6-(2-bromo-4-methylphenoxy)hexyl]piperazine;oxalic acid (PubChem CID 23723185) has the molecular formula C19H29BrN2O5 and a molecular weight of 445.35 g/mol. Its IUPAC name is 1-[6-(2-bromo-4-methylphenoxy)hexyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[6-(2-bromo-4-methylphenoxy)hexyl]piperazine;oxalic acid
PubChem CID23723185
Molecular FormulaC19H29BrN2O5
Molecular Weight445.35 g/mol
Exact Mass444.13
IUPAC Name1-[6-(2-bromo-4-methylphenoxy)hexyl]piperazine;oxalic acid
SMILESCc1ccc(OCCCCCCN2CCNCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H27BrN2O.C2H2O4/c1-15-6-7-17(16(18)14-15)21-13-5-3-2-4-10-20-11-8-19-9-12-20;3-1(4)2(5)6/h6-7,14,19H,2-5,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyGYQYXEPUJJLZCA-UHFFFAOYSA-N
XLogP2.76
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-bromo-4-methylphenoxy)hexyl]piperazine;oxalic acid?
The IUPAC name of 1-[6-(2-bromo-4-methylphenoxy)hexyl]piperazine;oxalic acid (CID 23723185) is 1-[6-(2-bromo-4-methylphenoxy)hexyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[6-(2-bromo-4-methylphenoxy)hexyl]piperazine;oxalic acid?
The canonical SMILES for 1-[6-(2-bromo-4-methylphenoxy)hexyl]piperazine;oxalic acid is Cc1ccc(OCCCCCCN2CCNCC2)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[6-(2-bromo-4-methylphenoxy)hexyl]piperazine;oxalic acid?
The InChIKey is GYQYXEPUJJLZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O.C2H2O4/c1-15-6-7-17(16(18)14-15)21-13-5-3-2-4-10-20-11-8-19-9-12-20;3-1(4)2(5)6/h6-7,14,19H,2-5,8-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[6-(2-bromo-4-methylphenoxy)hexyl]piperazine;oxalic acid?
1-[6-(2-bromo-4-methylphenoxy)hexyl]piperazine;oxalic acid has a molecular weight of 445.35 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-bromo-4-methylphenoxy)hexyl]piperazine;oxalic acid is sourced from PubChem (CID 23723185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).