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

C15H20BrNO5 — CID 2923008

IUPAC1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine;oxalic acid
SMILESCc1cc(Br)ccc1OCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C13H18BrNO.C2H2O4/c1-11-10-12(14)4-5-13(11)16-9-8-15-6-2-3-7-15;3-1(4)2(5)6/h4-5,10H,2-3,6-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyVCJSCKUFRXZOCE-UHFFFAOYSA-N
MW374.23 g/mol
LogP2.39
Rot. Bonds4

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

1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine;oxalic acid (PubChem CID 2923008) has the molecular formula C15H20BrNO5 and a molecular weight of 374.23 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine;oxalic acid
PubChem CID2923008
Molecular FormulaC15H20BrNO5
Molecular Weight374.23 g/mol
Exact Mass373.05
IUPAC Name1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine;oxalic acid
SMILESCc1cc(Br)ccc1OCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C13H18BrNO.C2H2O4/c1-11-10-12(14)4-5-13(11)16-9-8-15-6-2-3-7-15;3-1(4)2(5)6/h4-5,10H,2-3,6-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyVCJSCKUFRXZOCE-UHFFFAOYSA-N
XLogP2.39
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-Methylphenoxy)ethyl]pyrrolidine oxalate
CID 2847975
3-[5-bromo-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid
CID 18986849
N-[2-[5-bromo-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986874
N-[2-[3,5-dibromo-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986895
N-[2-[5-bromo-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986911
CID 2865674
CID 2865674
1-(5-Bromo-2-methoxybenzyl)-4-(1-pyrrolidinyl)piperidine oxalate
CID 2913354
1-[4-(2-Bromo-4-methylphenoxy)butyl]piperidine oxalate
CID 2922843
2-{[4-(4-Bromo-2-methylphenoxy)butyl]amino}ethanol ethanedioate (salt)
CID 2923218
N-[4-(4-bromo-2-methylphenoxy)butyl]-2-propen-1-amine oxalate
CID 2923255
CID 2923418
CID 2923418
CID 2923620
CID 2923620

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine;oxalic acid (CID 2923008) is 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine;oxalic acid is Cc1cc(Br)ccc1OCCN1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine;oxalic acid?
The InChIKey is VCJSCKUFRXZOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO.C2H2O4/c1-11-10-12(14)4-5-13(11)16-9-8-15-6-2-3-7-15;3-1(4)2(5)6/h4-5,10H,2-3,6-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine;oxalic acid?
1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine;oxalic acid has a molecular weight of 374.23 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 2923008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).