methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate

C13H18BrNO3 — CID 63948285

IUPACmethyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate
SMILESCCNCc1ccc(OCCC(=O)OC)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-3-15-9-10-4-5-12(11(14)8-10)18-7-6-13(16)17-2/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyBQACUMCFRYCMQV-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.50
Rot. Bonds7

About methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate

methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate (PubChem CID 63948285) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate
PubChem CID63948285
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate
SMILESCCNCc1ccc(OCCC(=O)OC)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-3-15-9-10-4-5-12(11(14)8-10)18-7-6-13(16)17-2/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyBQACUMCFRYCMQV-UHFFFAOYSA-N
XLogP2.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[5-(ethylaminomethyl)-2-methoxyphenoxy]propanoate
CID 63950104
4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide
CID 63891379
2-[2-bromo-4-(ethylaminomethyl)phenoxy]ethanol
CID 63044980
methyl 3-(3-bromo-4-propoxyphenyl)propanoate
CID 11449462
ethyl 2-[2-bromo-4-(ethylaminomethyl)phenoxy]acetate
CID 63047063
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
CID 63949910
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 112588180
N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106722196
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylpropanamide
CID 63061667
methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate
CID 63050299
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate?
The IUPAC name of methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate (CID 63948285) is methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate.
What is the SMILES notation for methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate?
The canonical SMILES for methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate is CCNCc1ccc(OCCC(=O)OC)c(Br)c1.
What is the InChIKey of methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate?
The InChIKey is BQACUMCFRYCMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-15-9-10-4-5-12(11(14)8-10)18-7-6-13(16)17-2/h4-5,8,15H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate?
methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate has a molecular weight of 316.20 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate is sourced from PubChem (CID 63948285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).