1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid

C16H21BrClNO5 — CID 2923768

IUPAC1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid
SMILESClc1cc(Br)ccc1OCCCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C14H19BrClNO.C2H2O4/c15-12-5-6-14(13(16)11-12)18-10-4-3-9-17-7-1-2-8-17;3-1(4)2(5)6/h5-6,11H,1-4,7-10H2;(H,3,4)(H,5,6)
InChIKeyGVMKRVXWCIIRCQ-UHFFFAOYSA-N
MW422.70 g/mol
LogP3.51
Rot. Bonds6

About 1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid

1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid (PubChem CID 2923768) has the molecular formula C16H21BrClNO5 and a molecular weight of 422.70 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid
PubChem CID2923768
Molecular FormulaC16H21BrClNO5
Molecular Weight422.70 g/mol
Exact Mass421.03
IUPAC Name1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid
SMILESClc1cc(Br)ccc1OCCCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C14H19BrClNO.C2H2O4/c15-12-5-6-14(13(16)11-12)18-10-4-3-9-17-7-1-2-8-17;3-1(4)2(5)6/h5-6,11H,1-4,7-10H2;(H,3,4)(H,5,6)
InChIKeyGVMKRVXWCIIRCQ-UHFFFAOYSA-N
XLogP3.51
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.70
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-bromo-2-chlorophenoxy)propyl]piperidine;oxalic acid
CID 2924033
1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid
CID 2943843
1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
CID 2922843
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025
1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine
CID 18921937
1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 2296987
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)urea
CID 108882401
[3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid
CID 91759291
1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid
CID 16614087
2-(4-bromo-2-chlorophenoxy)-1-cyclopentylethanone
CID 115648637
1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidine
CID 169337129

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid (CID 2923768) is 1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid is Clc1cc(Br)ccc1OCCCCN1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid?
The InChIKey is GVMKRVXWCIIRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO.C2H2O4/c15-12-5-6-14(13(16)11-12)18-10-4-3-9-17-7-1-2-8-17;3-1(4)2(5)6/h5-6,11H,1-4,7-10H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid?
1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid has a molecular weight of 422.70 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 2923768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).