1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol

C13H20BrNO3 — CID 102947332

IUPAC1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
SMILESCNC(C)c1ccc(Br)cc1OCC(O)COC
InChIInChI=1S/C13H20BrNO3/c1-9(15-2)12-5-4-10(14)6-13(12)18-8-11(16)7-17-3/h4-6,9,11,15-16H,7-8H2,1-3H3
InChIKeyGZTQQKOFDXVRAP-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.12
Rot. Bonds7

About 1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol

1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol (PubChem CID 102947332) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
PubChem CID102947332
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
SMILESCNC(C)c1ccc(Br)cc1OCC(O)COC
InChIInChI=1S/C13H20BrNO3/c1-9(15-2)12-5-4-10(14)6-13(12)18-8-11(16)7-17-3/h4-6,9,11,15-16H,7-8H2,1-3H3
InChIKeyGZTQQKOFDXVRAP-UHFFFAOYSA-N
XLogP2.12
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
CID 102947619
5-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 102947337
1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine
CID 102947422
1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-N-methylethanamine
CID 82975510
3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 82976384
1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone
CID 103931759
1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine
CID 82976374
1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
CID 102947408
1-[5-bromo-2-[1-(propylamino)ethyl]phenoxy]propan-2-ol
CID 102947867
1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol
CID 115401723
1-[4-bromo-2-(2-methoxyethoxy)phenyl]-N-ethylethanamine
CID 82976363
1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947360

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol?
The IUPAC name of 1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol (CID 102947332) is 1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol is CNC(C)c1ccc(Br)cc1OCC(O)COC.
What is the InChIKey of 1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol?
The InChIKey is GZTQQKOFDXVRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-9(15-2)12-5-4-10(14)6-13(12)18-8-11(16)7-17-3/h4-6,9,11,15-16H,7-8H2,1-3H3.
What are the key properties of 1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol?
1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol has a molecular weight of 318.21 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol is sourced from PubChem (CID 102947332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).