2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid

C14H21NO3 — CID 112614810

IUPAC2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid
SMILESCCCC(Oc1c(C)cccc1CCN)C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-5-12(14(16)17)18-13-10(2)6-4-7-11(13)8-9-15/h4,6-7,12H,3,5,8-9,15H2,1-2H3,(H,16,17)
InChIKeyADUPPEZGAAIPRA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.13
Rot. Bonds7

About 2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid

2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid (PubChem CID 112614810) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid
PubChem CID112614810
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid
SMILESCCCC(Oc1c(C)cccc1CCN)C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-5-12(14(16)17)18-13-10(2)6-4-7-11(13)8-9-15/h4,6-7,12H,3,5,8-9,15H2,1-2H3,(H,16,17)
InChIKeyADUPPEZGAAIPRA-UHFFFAOYSA-N
XLogP2.13
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(2-aminoethyl)-6-methylphenoxy]butanoate
CID 112614882
ethyl 2-[2-(2-aminoethyl)-6-fluorophenoxy]pentanoate
CID 115957916
2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid
CID 83048971
2-(2,6-dimethylphenoxy)pentanehydrazide
CID 54792907
2-[2-(aminomethyl)-6-ethoxyphenoxy]pentanoic acid
CID 83037756
2-[2-(2-aminoethyl)-6-ethoxyphenoxy]butanoic acid
CID 64660569
2-[2-(2-aminoethyl)-6-methylphenoxy]-N-pentan-2-ylacetamide
CID 115957606
2-[2-(2-aminoethyl)-6-methylphenoxy]-N-tert-butylpropanamide
CID 115957613
2-[2-(2-aminoethyl)-6-methylphenoxy]-N-cyclopropylpropanamide
CID 112614872
2-(2-ethylphenoxy)pentanoic acid
CID 83038631
ethyl (2R)-2-(2,6-dimethylphenoxy)butanoate
CID 125470264
2-[2-(2-aminoethyl)-6-methylphenoxy]-N-cyclopentylpropanamide
CID 115957684

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid?
The IUPAC name of 2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid (CID 112614810) is 2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid.
What is the SMILES notation for 2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid?
The canonical SMILES for 2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid is CCCC(Oc1c(C)cccc1CCN)C(=O)O.
What is the InChIKey of 2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid?
The InChIKey is ADUPPEZGAAIPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-5-12(14(16)17)18-13-10(2)6-4-7-11(13)8-9-15/h4,6-7,12H,3,5,8-9,15H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid?
2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid is sourced from PubChem (CID 112614810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).