2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid

C13H18BrNO6 — CID 2922414

IUPAC2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCNCCCOc1cccc(Br)c1
InChIInChI=1S/C11H16BrNO2.C2H2O4/c12-10-3-1-4-11(9-10)15-8-2-5-13-6-7-14;3-1(4)2(5)6/h1,3-4,9,13-14H,2,5-8H2;(H,3,4)(H,5,6)
InChIKeyJXLGWDLHXCVJOU-UHFFFAOYSA-N
MW364.19 g/mol
LogP0.96
Rot. Bonds7

About 2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid

2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid (PubChem CID 2922414) has the molecular formula C13H18BrNO6 and a molecular weight of 364.19 g/mol. Its IUPAC name is 2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid.

Molecular Properties

Compound Name2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid
PubChem CID2922414
Molecular FormulaC13H18BrNO6
Molecular Weight364.19 g/mol
Exact Mass363.03
IUPAC Name2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCNCCCOc1cccc(Br)c1
InChIInChI=1S/C11H16BrNO2.C2H2O4/c12-10-3-1-4-11(9-10)15-8-2-5-13-6-7-14;3-1(4)2(5)6/h1,3-4,9,13-14H,2,5-8H2;(H,3,4)(H,5,6)
InChIKeyJXLGWDLHXCVJOU-UHFFFAOYSA-N
XLogP0.96
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid
CID 2924091
N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923572
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
CID 106844841
2-bromo-N-[2-(3-bromophenoxy)ethyl]benzamide
CID 113099636
N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine
CID 106211343
1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861
N-benzyl-4-(3-bromophenoxy)butan-1-amine
CID 2183434
2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid
CID 2869727
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
3-[2-(3-bromophenoxy)ethylamino]propane-1,2-diol
CID 66169524

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid?
The IUPAC name of 2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid (CID 2922414) is 2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid.
What is the SMILES notation for 2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid?
The canonical SMILES for 2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid is O=C(O)C(=O)O.OCCNCCCOc1cccc(Br)c1.
What is the InChIKey of 2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid?
The InChIKey is JXLGWDLHXCVJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2.C2H2O4/c12-10-3-1-4-11(9-10)15-8-2-5-13-6-7-14;3-1(4)2(5)6/h1,3-4,9,13-14H,2,5-8H2;(H,3,4)(H,5,6).
What are the key properties of 2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid?
2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid has a molecular weight of 364.19 g/mol, XLogP of 0.96, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid is sourced from PubChem (CID 2922414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).