2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid

C14H20BrNO6 — CID 2924112

IUPAC2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCNCCCCOc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2.C2H2O4/c13-11-4-3-5-12(10-11)16-9-2-1-6-14-7-8-15;3-1(4)2(5)6/h3-5,10,14-15H,1-2,6-9H2;(H,3,4)(H,5,6)
InChIKeyWVRRDTHRZYPFBP-UHFFFAOYSA-N
MW378.22 g/mol
LogP1.35
Rot. Bonds8

About 2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid

2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid (PubChem CID 2924112) has the molecular formula C14H20BrNO6 and a molecular weight of 378.22 g/mol. Its IUPAC name is 2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid.

Molecular Properties

Compound Name2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid
PubChem CID2924112
Molecular FormulaC14H20BrNO6
Molecular Weight378.22 g/mol
Exact Mass377.05
IUPAC Name2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCNCCCCOc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2.C2H2O4/c13-11-4-3-5-12(10-11)16-9-2-1-6-14-7-8-15;3-1(4)2(5)6/h3-5,10,14-15H,1-2,6-9H2;(H,3,4)(H,5,6)
InChIKeyWVRRDTHRZYPFBP-UHFFFAOYSA-N
XLogP1.35
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 51.35
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'}

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Related Compounds

4-[2-(2-Bromophenoxy)ethyl]morpholine oxalate
CID 2847188
[2-(3-Bromophenoxy)ethyl]dimethylamine oxalate
CID 2935427
1-[3-(2-Bromophenoxy)propyl]pyrrolidine oxalate
CID 2843797
1-[4-(3-Bromophenoxy)butyl]piperidine oxalate
CID 2922788
2-{[4-(4-Bromo-2-methylphenoxy)butyl]amino}ethanol ethanedioate (salt)
CID 2923218
[4-(3-Bromophenoxy)butyl]isopropylamine oxalate
CID 2923383
1-[2-(3-Bromophenoxy)ethyl]piperidine oxalate
CID 2924023
N-[4-(3-bromophenoxy)butyl]-2-propen-1-amine oxalate
CID 2924170
2-{[3-(2-Bromo-4-chlorophenoxy)propyl]amino}ethanol ethanedioate (salt)
CID 2924434
[4-(4-Bromo-2-methylphenoxy)butyl](2-methoxyethyl)amine oxalate
CID 2924472
N-[2-(3-bromophenoxy)ethyl]-2-butanamine oxalate
CID 2934139
N-{2-[2-(4-bromophenoxy)ethoxy]ethyl}-2-butanamine oxalate
CID 2934358

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid?
The IUPAC name of 2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid (CID 2924112) is 2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid.
What is the SMILES notation for 2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid?
The canonical SMILES for 2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid is O=C(O)C(=O)O.OCCNCCCCOc1cccc(Br)c1.
What is the InChIKey of 2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid?
The InChIKey is WVRRDTHRZYPFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2.C2H2O4/c13-11-4-3-5-12(10-11)16-9-2-1-6-14-7-8-15;3-1(4)2(5)6/h3-5,10,14-15H,1-2,6-9H2;(H,3,4)(H,5,6).
What are the key properties of 2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid?
2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid has a molecular weight of 378.22 g/mol, XLogP of 1.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenoxy)butylamino]ethanol;oxalic acid is sourced from PubChem (CID 2924112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).