propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate

C13H18BrNO3 — CID 55147916

IUPACpropan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(CCN)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-9(2)18-13(16)8-17-12-4-3-10(5-6-15)7-11(12)14/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyFEUVEPOYDXDTMM-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.28
Rot. Bonds6

About propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate

propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate (PubChem CID 55147916) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate
PubChem CID55147916
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namepropan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(CCN)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-9(2)18-13(16)8-17-12-4-3-10(5-6-15)7-11(12)14/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyFEUVEPOYDXDTMM-UHFFFAOYSA-N
XLogP2.28
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

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Related Compounds

2-[4-(2-aminoethyl)-2-bromophenoxy]-N-methyl-N-propan-2-ylacetamide
CID 63051658
propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate
CID 63046203
2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide
CID 63050980
methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate
CID 63050299
2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine
CID 83162261
2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 63422162
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8525699
azane;propan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 175420675
2-[4-(aminomethyl)-2-bromophenoxy]-N-(2-methylpropyl)acetamide
CID 55147518
3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine
CID 117457198
methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63044853
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525758

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate (CID 55147916) is propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate is CC(C)OC(=O)COc1ccc(CCN)cc1Br.
What is the InChIKey of propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate?
The InChIKey is FEUVEPOYDXDTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9(2)18-13(16)8-17-12-4-3-10(5-6-15)7-11(12)14/h3-4,7,9H,5-6,8,15H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate?
propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate has a molecular weight of 316.20 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate is sourced from PubChem (CID 55147916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).