1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid

C15H20BrNO5 — CID 2843797

IUPAC1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid
SMILESBrc1ccccc1OCCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C13H18BrNO.C2H2O4/c14-12-6-1-2-7-13(12)16-11-5-10-15-8-3-4-9-15;3-1(4)2(5)6/h1-2,6-7H,3-5,8-11H2;(H,3,4)(H,5,6)
InChIKeyMDVJIVVTMRTEMH-UHFFFAOYSA-N
MW374.23 g/mol
LogP2.47
Rot. Bonds5

About 1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid

1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid (PubChem CID 2843797) has the molecular formula C15H20BrNO5 and a molecular weight of 374.23 g/mol. Its IUPAC name is 1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid
PubChem CID2843797
Molecular FormulaC15H20BrNO5
Molecular Weight374.23 g/mol
Exact Mass373.05
IUPAC Name1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid
SMILESBrc1ccccc1OCCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C13H18BrNO.C2H2O4/c14-12-6-1-2-7-13(12)16-11-5-10-15-8-3-4-9-15;3-1(4)2(5)6/h1-2,6-7H,3-5,8-11H2;(H,3,4)(H,5,6)
InChIKeyMDVJIVVTMRTEMH-UHFFFAOYSA-N
XLogP2.47
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 52.47
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-[2-(2-Bromophenoxy)ethyl]pyrrolidine
CID 867317
4-[2-(2-Bromophenoxy)ethyl]morpholine oxalate
CID 2847188
[2-(3-Bromophenoxy)ethyl]dimethylamine oxalate
CID 2935427
4-[5-(4-Bromophenoxy)pentyl]morpholine;oxalic acid
CID 16187884
4-[5-(2-Bromophenoxy)pentyl]morpholine
CID 16188843
1-(3-Phenoxypropyl)pyrrolidine oxalate
CID 2841432
1-[4-(4-Bromophenoxy)butyl]-4-methylpiperazine oxalate
CID 2884952
1-[4-(3-Bromophenoxy)butyl]piperidine oxalate
CID 2922788
[4-(3-Bromophenoxy)butyl]isopropylamine oxalate
CID 2923383
1-[2-(3-Bromophenoxy)ethyl]piperidine oxalate
CID 2924023
2-{[4-(3-Bromophenoxy)butyl]amino}ethanol ethanedioate (salt)
CID 2924112
1-[4-(4-Ethoxyphenoxy)butyl]pyrrolidine oxalate
CID 2924124

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid (CID 2843797) is 1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid is Brc1ccccc1OCCCN1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid?
The InChIKey is MDVJIVVTMRTEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO.C2H2O4/c14-12-6-1-2-7-13(12)16-11-5-10-15-8-3-4-9-15;3-1(4)2(5)6/h1-2,6-7H,3-5,8-11H2;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid?
1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid has a molecular weight of 374.23 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromophenoxy)propyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 2843797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).