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

C14H22BrNO3 — CID 102947619

IUPAC1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
SMILESCCNC(C)c1ccc(Br)cc1OCC(O)COC
InChIInChI=1S/C14H22BrNO3/c1-4-16-10(2)13-6-5-11(15)7-14(13)19-9-12(17)8-18-3/h5-7,10,12,16-17H,4,8-9H2,1-3H3
InChIKeyKWKFLRCIHJIORJ-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.51
Rot. Bonds8

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

1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol (PubChem CID 102947619) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
PubChem CID102947619
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
SMILESCCNC(C)c1ccc(Br)cc1OCC(O)COC
InChIInChI=1S/C14H22BrNO3/c1-4-16-10(2)13-6-5-11(15)7-14(13)19-9-12(17)8-18-3/h5-7,10,12,16-17H,4,8-9H2,1-3H3
InChIKeyKWKFLRCIHJIORJ-UHFFFAOYSA-N
XLogP2.51
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
CID 102947332
1-[4-bromo-2-(2-methoxyethoxy)phenyl]-N-ethylethanamine
CID 82976363
1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine
CID 82976092
1-[5-bromo-2-[1-(propylamino)ethyl]phenoxy]propan-2-ol
CID 102947867
3-[2-[1-(ethylamino)ethyl]-5-methoxyphenoxy]propane-1,2-diol
CID 82850774
1-(4-bromo-2-phenylmethoxyphenyl)-N-ethylethanamine
CID 82976068
2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide
CID 102947684
2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-ethyl-N-methylacetamide
CID 102947741
1-[4-bromo-2-(2-pyridin-4-ylethoxy)phenyl]-N-ethylethanamine
CID 102947767
1-[4-bromo-2-(cyclobutylmethoxy)phenyl]-N-ethylethanamine
CID 102947699
1-[4-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-ethylethanamine
CID 102947675
1-[4-bromo-2-(1-ethoxypropan-2-yloxy)phenyl]-N-ethylethanamine
CID 103488796

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol?
The IUPAC name of 1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol (CID 102947619) is 1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol is CCNC(C)c1ccc(Br)cc1OCC(O)COC.
What is the InChIKey of 1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol?
The InChIKey is KWKFLRCIHJIORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-4-16-10(2)13-6-5-11(15)7-14(13)19-9-12(17)8-18-3/h5-7,10,12,16-17H,4,8-9H2,1-3H3.
What are the key properties of 1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol?
1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol has a molecular weight of 332.24 g/mol, XLogP of 2.51, 8 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-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol is sourced from PubChem (CID 102947619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).