ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate

C15H22BrNO3 — CID 115960928

IUPACethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate
SMILESCCCC(Oc1c(C)cc(Br)cc1CN)C(=O)OCC
InChIInChI=1S/C15H22BrNO3/c1-4-6-13(15(18)19-5-2)20-14-10(3)7-12(16)8-11(14)9-17/h7-8,13H,4-6,9,17H2,1-3H3
InChIKeyJYESGUJOAHQYKV-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.33
Rot. Bonds7

About ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate

ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate (PubChem CID 115960928) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate
PubChem CID115960928
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Nameethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate
SMILESCCCC(Oc1c(C)cc(Br)cc1CN)C(=O)OCC
InChIInChI=1S/C15H22BrNO3/c1-4-6-13(15(18)19-5-2)20-14-10(3)7-12(16)8-11(14)9-17/h7-8,13H,4-6,9,17H2,1-3H3
InChIKeyJYESGUJOAHQYKV-UHFFFAOYSA-N
XLogP3.33
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate
CID 112620595
2-(5-bromo-3-methyl-2-pentan-2-yloxyphenyl)ethanamine
CID 107885585
2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-tert-butylpropanamide
CID 115960904
5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene
CID 107896183
3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]propanamide
CID 112619816
ethyl 2-(4-bromo-2-formylphenoxy)pentanoate
CID 83041354
(5-bromo-2-hexoxy-3-methylphenyl)methanamine
CID 112619692
ethyl 2-(2-bromo-6-formylphenoxy)pentanoate
CID 83041566
[5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine
CID 112619829
[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
CID 112619878
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid
CID 115962678
ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate
CID 83036342

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate?
The IUPAC name of ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate (CID 115960928) is ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate.
What is the SMILES notation for ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate?
The canonical SMILES for ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate is CCCC(Oc1c(C)cc(Br)cc1CN)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate?
The InChIKey is JYESGUJOAHQYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-4-6-13(15(18)19-5-2)20-14-10(3)7-12(16)8-11(14)9-17/h7-8,13H,4-6,9,17H2,1-3H3.
What are the key properties of ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate?
ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate has a molecular weight of 344.25 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate is sourced from PubChem (CID 115960928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).