1-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid

C17H24BrNO6 — CID 2924028

IUPAC1-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid
SMILESCc1cc(Br)ccc1OCCOCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C15H22BrNO2.C2H2O4/c1-13-12-14(16)4-5-15(13)19-11-10-18-9-8-17-6-2-3-7-17;3-1(4)2(5)6/h4-5,12H,2-3,6-11H2,1H3;(H,3,4)(H,5,6)
InChIKeySMRNUAIPIYBCPN-UHFFFAOYSA-N
MW418.28 g/mol
LogP2.40
Rot. Bonds7

About 1-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid

1-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid (PubChem CID 2924028) has the molecular formula C17H24BrNO6 and a molecular weight of 418.28 g/mol. Its IUPAC name is 1-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid
PubChem CID2924028
Molecular FormulaC17H24BrNO6
Molecular Weight418.28 g/mol
Exact Mass417.08
IUPAC Name1-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid
SMILESCc1cc(Br)ccc1OCCOCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C15H22BrNO2.C2H2O4/c1-13-12-14(16)4-5-15(13)19-11-10-18-9-8-17-6-2-3-7-17;3-1(4)2(5)6/h4-5,12H,2-3,6-11H2,1H3;(H,3,4)(H,5,6)
InChIKeySMRNUAIPIYBCPN-UHFFFAOYSA-N
XLogP2.40
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
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-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid (CID 2924028) is 1-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid is Cc1cc(Br)ccc1OCCOCCN1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid?
The InChIKey is SMRNUAIPIYBCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2.C2H2O4/c1-13-12-14(16)4-5-15(13)19-11-10-18-9-8-17-6-2-3-7-17;3-1(4)2(5)6/h4-5,12H,2-3,6-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid?
1-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid has a molecular weight of 418.28 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 2924028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).