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

C15H22BrNO4 — CID 60910386

IUPACmethyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NCC(O)COc1cccc(Br)c1)C(C)C
InChIInChI=1S/C15H22BrNO4/c1-10(2)14(15(19)20-3)17-8-12(18)9-21-13-6-4-5-11(16)7-13/h4-7,10,12,14,17-18H,8-9H2,1-3H3
InChIKeySZNQHTKMFZPLFX-UHFFFAOYSA-N
MW360.25 g/mol
LogP1.98
Rot. Bonds8

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

methyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate (PubChem CID 60910386) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is methyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
PubChem CID60910386
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Namemethyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NCC(O)COc1cccc(Br)c1)C(C)C
InChIInChI=1S/C15H22BrNO4/c1-10(2)14(15(19)20-3)17-8-12(18)9-21-13-6-4-5-11(16)7-13/h4-7,10,12,14,17-18H,8-9H2,1-3H3
InChIKeySZNQHTKMFZPLFX-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

2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 103913988
methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910249
2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 61464656
1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol
CID 113466518
1-(3-bromophenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 63867364
2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 103914300
methyl 2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propanoate
CID 61499402
1-(3-bromophenoxy)-3-[[(1S)-1-(furan-2-yl)ethyl]amino]propan-2-ol
CID 81399740
4-(3-bromophenoxy)-3-hydroxybutanoic acid
CID 82093685
methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910141
1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol
CID 113464617
1-(3-bromophenoxy)-3-(2-ethylanilino)propan-2-ol
CID 60900116

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate (CID 60910386) is methyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate is COC(=O)C(NCC(O)COc1cccc(Br)c1)C(C)C.
What is the InChIKey of methyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate?
The InChIKey is SZNQHTKMFZPLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-10(2)14(15(19)20-3)17-8-12(18)9-21-13-6-4-5-11(16)7-13/h4-7,10,12,14,17-18H,8-9H2,1-3H3.
What are the key properties of methyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate?
methyl 2-[[3-(3-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-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate is sourced from PubChem (CID 60910386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).