2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride

C22H31BrClNO3 — CID 44537022

IUPAC2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride
SMILESCC(C)c1ccc(OCC(O)CN(C)C(C)C(O)c2ccccc2)c(Br)c1.Cl
InChIInChI=1S/C22H30BrNO3.ClH/c1-15(2)18-10-11-21(20(23)12-18)27-14-19(25)13-24(4)16(3)22(26)17-8-6-5-7-9-17;/h5-12,15-16,19,22,25-26H,13-14H2,1-4H3;1H
InChIKeyAYRIDNXHZGBMER-UHFFFAOYSA-N
MW472.85 g/mol
LogP4.79
Rot. Bonds9

About 2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride

2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride (PubChem CID 44537022) has the molecular formula C22H31BrClNO3 and a molecular weight of 472.85 g/mol. Its IUPAC name is 2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride
PubChem CID44537022
Molecular FormulaC22H31BrClNO3
Molecular Weight472.85 g/mol
Exact Mass471.12
IUPAC Name2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride
SMILESCC(C)c1ccc(OCC(O)CN(C)C(C)C(O)c2ccccc2)c(Br)c1.Cl
InChIInChI=1S/C22H30BrNO3.ClH/c1-15(2)18-10-11-21(20(23)12-18)27-14-19(25)13-24(4)16(3)22(26)17-8-6-5-7-9-17;/h5-12,15-16,19,22,25-26H,13-14H2,1-4H3;1H
InChIKeyAYRIDNXHZGBMER-UHFFFAOYSA-N
XLogP4.79
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.85
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride?
The IUPAC name of 2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride (CID 44537022) is 2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride.
What is the SMILES notation for 2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride?
The canonical SMILES for 2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride is CC(C)c1ccc(OCC(O)CN(C)C(C)C(O)c2ccccc2)c(Br)c1.Cl.
What is the InChIKey of 2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride?
The InChIKey is AYRIDNXHZGBMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrNO3.ClH/c1-15(2)18-10-11-21(20(23)12-18)27-14-19(25)13-24(4)16(3)22(26)17-8-6-5-7-9-17;/h5-12,15-16,19,22,25-26H,13-14H2,1-4H3;1H.
What are the key properties of 2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride?
2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride has a molecular weight of 472.85 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride is sourced from PubChem (CID 44537022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).