2-methylbutyl 3-(3-aminophenoxy)propanoate

C14H21NO3 — CID 62103864

IUPAC2-methylbutyl 3-(3-aminophenoxy)propanoate
SMILESCCC(C)COC(=O)CCOc1cccc(N)c1
InChIInChI=1S/C14H21NO3/c1-3-11(2)10-18-14(16)7-8-17-13-6-4-5-12(15)9-13/h4-6,9,11H,3,7-8,10,15H2,1-2H3
InChIKeyDAGAYBOSLFEVIZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.63
Rot. Bonds7

About 2-methylbutyl 3-(3-aminophenoxy)propanoate

2-methylbutyl 3-(3-aminophenoxy)propanoate (PubChem CID 62103864) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-methylbutyl 3-(3-aminophenoxy)propanoate.

Molecular Properties

Compound Name2-methylbutyl 3-(3-aminophenoxy)propanoate
PubChem CID62103864
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-methylbutyl 3-(3-aminophenoxy)propanoate
SMILESCCC(C)COC(=O)CCOc1cccc(N)c1
InChIInChI=1S/C14H21NO3/c1-3-11(2)10-18-14(16)7-8-17-13-6-4-5-12(15)9-13/h4-6,9,11H,3,7-8,10,15H2,1-2H3
InChIKeyDAGAYBOSLFEVIZ-UHFFFAOYSA-N
XLogP2.63
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate
CID 106448500
3-ethoxypropyl 3-(3-aminophenoxy)propanoate
CID 65181006
2-hydroxyethyl 3-(3-aminophenoxy)propanoate
CID 55136295
2-fluoroethyl 3-(3-aminophenoxy)propanoate
CID 80694480
2-methylpentyl 2-(3-aminophenoxy)acetate
CID 55055869
[2-(ethylamino)-2-oxoethyl] 3-(3-aminophenoxy)propanoate
CID 61315233
3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate
CID 64565534
[2-(2-methylpropylamino)-2-oxoethyl] 3-(3-aminophenoxy)propanoate
CID 61315041
cyclopropylmethyl 3-(3-aminophenoxy)propanoate
CID 61309800
(5-ethylthiophen-2-yl)methyl 3-(3-aminophenoxy)propanoate
CID 61316761
2-pyridin-2-ylethyl 3-(3-aminophenoxy)propanoate
CID 61315045
3-(3-aminophenoxy)-N-methyl-N-(1-methylsulfanylbutan-2-yl)propanamide
CID 115985181

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 3-(3-aminophenoxy)propanoate?
The IUPAC name of 2-methylbutyl 3-(3-aminophenoxy)propanoate (CID 62103864) is 2-methylbutyl 3-(3-aminophenoxy)propanoate.
What is the SMILES notation for 2-methylbutyl 3-(3-aminophenoxy)propanoate?
The canonical SMILES for 2-methylbutyl 3-(3-aminophenoxy)propanoate is CCC(C)COC(=O)CCOc1cccc(N)c1.
What is the InChIKey of 2-methylbutyl 3-(3-aminophenoxy)propanoate?
The InChIKey is DAGAYBOSLFEVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-11(2)10-18-14(16)7-8-17-13-6-4-5-12(15)9-13/h4-6,9,11H,3,7-8,10,15H2,1-2H3.
What are the key properties of 2-methylbutyl 3-(3-aminophenoxy)propanoate?
2-methylbutyl 3-(3-aminophenoxy)propanoate has a molecular weight of 251.33 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 3-(3-aminophenoxy)propanoate is sourced from PubChem (CID 62103864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).