methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate

C15H22BrNO4 — CID 60910249

IUPACmethyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NCC(O)COc1ccc(Br)cc1)C(C)C
InChIInChI=1S/C15H22BrNO4/c1-10(2)14(15(19)20-3)17-8-12(18)9-21-13-6-4-11(16)5-7-13/h4-7,10,12,14,17-18H,8-9H2,1-3H3
InChIKeyMAOWYKGAIVRFEE-UHFFFAOYSA-N
MW360.25 g/mol
LogP1.98
Rot. Bonds8

About methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate

methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate (PubChem CID 60910249) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
PubChem CID60910249
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Namemethyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NCC(O)COc1ccc(Br)cc1)C(C)C
InChIInChI=1S/C15H22BrNO4/c1-10(2)14(15(19)20-3)17-8-12(18)9-21-13-6-4-11(16)5-7-13/h4-7,10,12,14,17-18H,8-9H2,1-3H3
InChIKeyMAOWYKGAIVRFEE-UHFFFAOYSA-N
XLogP1.98
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910386
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
1-(4-bromophenoxy)-3-(3,3-dimethylbutan-2-ylamino)propan-2-ol
CID 115627467
2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 103913988
methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910141
1-(4-bromophenoxy)-3-(2,3,3-trimethylbutylamino)propan-2-ol
CID 83143273
1-(4-bromophenoxy)-3-[[(1R)-1-cyclopentylethyl]amino]propan-2-ol
CID 81395650
1-(4-bromophenoxy)-3-(heptan-2-ylamino)propan-2-ol
CID 60635405
3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropanamide
CID 106276298
1-(4-bromophenoxy)-3-(1-pyridin-4-ylethylamino)propan-2-ol
CID 60632771
1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol
CID 81408393
(2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol
CID 79250156

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate (CID 60910249) is methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate is COC(=O)C(NCC(O)COc1ccc(Br)cc1)C(C)C.
What is the InChIKey of methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate?
The InChIKey is MAOWYKGAIVRFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-10(2)14(15(19)20-3)17-8-12(18)9-21-13-6-4-11(16)5-7-13/h4-7,10,12,14,17-18H,8-9H2,1-3H3.
What are the key properties of methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate?
methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate has a molecular weight of 360.25 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate is sourced from PubChem (CID 60910249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).