[3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride

C13H21BrClNO4 — CID 16682301

IUPAC[3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride
SMILESOCC[NH+](CCO)CC(O)COc1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C13H20BrNO4.ClH/c14-11-1-3-13(4-2-11)19-10-12(18)9-15(5-7-16)6-8-17;/h1-4,12,16-18H,5-10H2;1H
InChIKeyWJWOFWBMFSDRAY-UHFFFAOYSA-N
MW370.67 g/mol
LogP-3.94
Rot. Bonds9

About [3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride

[3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride (PubChem CID 16682301) has the molecular formula C13H21BrClNO4 and a molecular weight of 370.67 g/mol. Its IUPAC name is [3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride.

Molecular Properties

Compound Name[3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride
PubChem CID16682301
Molecular FormulaC13H21BrClNO4
Molecular Weight370.67 g/mol
Exact Mass369.03
IUPAC Name[3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride
SMILESOCC[NH+](CCO)CC(O)COc1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C13H20BrNO4.ClH/c14-11-1-3-13(4-2-11)19-10-12(18)9-15(5-7-16)6-8-17;/h1-4,12,16-18H,5-10H2;1H
InChIKeyWJWOFWBMFSDRAY-UHFFFAOYSA-N
XLogP-3.94
TPSA74.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.67
LogP ≤ 5-3.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride?
The IUPAC name of [3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride (CID 16682301) is [3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride.
What is the SMILES notation for [3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride?
The canonical SMILES for [3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride is OCC[NH+](CCO)CC(O)COc1ccc(Br)cc1.[Cl-].
What is the InChIKey of [3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride?
The InChIKey is WJWOFWBMFSDRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO4.ClH/c14-11-1-3-13(4-2-11)19-10-12(18)9-15(5-7-16)6-8-17;/h1-4,12,16-18H,5-10H2;1H.
What are the key properties of [3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride?
[3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride has a molecular weight of 370.67 g/mol, XLogP of -3.94, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium chloride is sourced from PubChem (CID 16682301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).