methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate

C13H18BrNO3 — CID 63050299

IUPACmethyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(CCN)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-17-13(16)3-2-8-18-12-5-4-10(6-7-15)9-11(12)14/h4-5,9H,2-3,6-8,15H2,1H3
InChIKeyXXFPEGWUOPBIJS-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.28
Rot. Bonds7

About methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate

methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate (PubChem CID 63050299) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate
PubChem CID63050299
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(CCN)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-17-13(16)3-2-8-18-12-5-4-10(6-7-15)9-11(12)14/h4-5,9H,2-3,6-8,15H2,1H3
InChIKeyXXFPEGWUOPBIJS-UHFFFAOYSA-N
XLogP2.28
TPSA61.55 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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-bromo-4-propoxyphenyl)propanoate
CID 11449462
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226
methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate
CID 63949541
5-[3-bromo-4-(2-methoxyethoxy)phenyl]pentan-1-amine
CID 113438566
2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine
CID 83162261
methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate
CID 63948285
2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide
CID 63050980
propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate
CID 55147916
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
2-[3-bromo-4-(3-ethylsulfanylpropoxy)phenyl]ethanamine
CID 113474019
methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate
CID 165347629
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate?
The IUPAC name of methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate (CID 63050299) is methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate?
The canonical SMILES for methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate is COC(=O)CCCOc1ccc(CCN)cc1Br.
What is the InChIKey of methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate?
The InChIKey is XXFPEGWUOPBIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-17-13(16)3-2-8-18-12-5-4-10(6-7-15)9-11(12)14/h4-5,9H,2-3,6-8,15H2,1H3.
What are the key properties of methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate?
methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate has a molecular weight of 316.20 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate is sourced from PubChem (CID 63050299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).