1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol

C21H31BrN2O3 — CID 15085641

IUPAC1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol
SMILESOC(CNCCCCCCOCCCCc1ccccc1)c1cc(Br)no1
InChIInChI=1S/C21H31BrN2O3/c22-21-16-20(27-24-21)19(25)17-23-13-7-1-2-8-14-26-15-9-6-12-18-10-4-3-5-11-18/h3-5,10-11,16,19,23,25H,1-2,6-9,12-15,17H2
InChIKeyYRBCJSCAQSGHCF-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.66
Rot. Bonds15

About 1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol

1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol (PubChem CID 15085641) has the molecular formula C21H31BrN2O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is 1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol.

Molecular Properties

Compound Name1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol
PubChem CID15085641
Molecular FormulaC21H31BrN2O3
Molecular Weight439.39 g/mol
Exact Mass438.15
IUPAC Name1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol
SMILESOC(CNCCCCCCOCCCCc1ccccc1)c1cc(Br)no1
InChIInChI=1S/C21H31BrN2O3/c22-21-16-20(27-24-21)19(25)17-23-13-7-1-2-8-14-26-15-9-6-12-18-10-4-3-5-11-18/h3-5,10-11,16,19,23,25H,1-2,6-9,12-15,17H2
InChIKeyYRBCJSCAQSGHCF-UHFFFAOYSA-N
XLogP4.66
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol
CID 144984988
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol
CID 135255316
2-[6-(3,3-diphenylpropoxy)hexylamino]-1-phenylethanol
CID 67818674
methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
8-(8-phenyloctoxy)octylbenzene
CID 56628536
1-phenyl-2-[6-[2-(4-phenylmethoxyphenyl)ethoxy]hexylamino]ethanol
CID 67817207
4-(8-bromooctoxy)butylbenzene
CID 67807190
(E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 10211565
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol?
The IUPAC name of 1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol (CID 15085641) is 1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol.
What is the SMILES notation for 1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol?
The canonical SMILES for 1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol is OC(CNCCCCCCOCCCCc1ccccc1)c1cc(Br)no1.
What is the InChIKey of 1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol?
The InChIKey is YRBCJSCAQSGHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O3/c22-21-16-20(27-24-21)19(25)17-23-13-7-1-2-8-14-26-15-9-6-12-18-10-4-3-5-11-18/h3-5,10-11,16,19,23,25H,1-2,6-9,12-15,17H2.
What are the key properties of 1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol?
1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol has a molecular weight of 439.39 g/mol, XLogP of 4.66, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol is sourced from PubChem (CID 15085641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).