methyl 2-[3-(2-aminobutyl)phenoxy]acetate

C13H19NO3 — CID 54929271

IUPACmethyl 2-[3-(2-aminobutyl)phenoxy]acetate
SMILESCCC(N)Cc1cccc(OCC(=O)OC)c1
InChIInChI=1S/C13H19NO3/c1-3-11(14)7-10-5-4-6-12(8-10)17-9-13(15)16-2/h4-6,8,11H,3,7,9,14H2,1-2H3
InChIKeyXXIYFROSDHBZGI-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.52
Rot. Bonds6

About methyl 2-[3-(2-aminobutyl)phenoxy]acetate

methyl 2-[3-(2-aminobutyl)phenoxy]acetate (PubChem CID 54929271) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2-[3-(2-aminobutyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-aminobutyl)phenoxy]acetate
PubChem CID54929271
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 2-[3-(2-aminobutyl)phenoxy]acetate
SMILESCCC(N)Cc1cccc(OCC(=O)OC)c1
InChIInChI=1S/C13H19NO3/c1-3-11(14)7-10-5-4-6-12(8-10)17-9-13(15)16-2/h4-6,8,11H,3,7,9,14H2,1-2H3
InChIKeyXXIYFROSDHBZGI-UHFFFAOYSA-N
XLogP1.52
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-(2-aminobutyl)phenoxy]propanoate
CID 63947689
methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
CID 79620949
2-[3-(2-aminobutyl)phenoxy]-N-methyl-N-propan-2-ylacetamide
CID 60907872
3-[3-(2-aminobutyl)phenoxy]-N-methylpropanamide
CID 62325770
2-[3-(2-aminobutyl)phenoxy]-1-piperidin-1-ylethanone
CID 60906554
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine
CID 106439644
methyl 2-[3-(ethylaminomethyl)phenoxy]acetate
CID 60882225
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363
3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79621115
methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320518
1-[3-(3-methylbut-2-enoxy)phenyl]butan-2-amine
CID 54929170

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-aminobutyl)phenoxy]acetate?
The IUPAC name of methyl 2-[3-(2-aminobutyl)phenoxy]acetate (CID 54929271) is methyl 2-[3-(2-aminobutyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-(2-aminobutyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[3-(2-aminobutyl)phenoxy]acetate is CCC(N)Cc1cccc(OCC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-(2-aminobutyl)phenoxy]acetate?
The InChIKey is XXIYFROSDHBZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-11(14)7-10-5-4-6-12(8-10)17-9-13(15)16-2/h4-6,8,11H,3,7,9,14H2,1-2H3.
What are the key properties of methyl 2-[3-(2-aminobutyl)phenoxy]acetate?
methyl 2-[3-(2-aminobutyl)phenoxy]acetate has a molecular weight of 237.30 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-aminobutyl)phenoxy]acetate is sourced from PubChem (CID 54929271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).