2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid

C15H23NO3 — CID 83048971

IUPAC2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid
SMILESCCCC(Oc1c(C)cc(CCN)cc1C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-4-5-13(15(17)18)19-14-10(2)8-12(6-7-16)9-11(14)3/h8-9,13H,4-7,16H2,1-3H3,(H,17,18)
InChIKeyMGMLNBYLXKUSLG-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.44
Rot. Bonds7

About 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid

2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid (PubChem CID 83048971) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid
PubChem CID83048971
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid
SMILESCCCC(Oc1c(C)cc(CCN)cc1C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-4-5-13(15(17)18)19-14-10(2)8-12(6-7-16)9-11(14)3/h8-9,13H,4-7,16H2,1-3H3,(H,17,18)
InChIKeyMGMLNBYLXKUSLG-UHFFFAOYSA-N
XLogP2.44
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminoethyl)-6-methylphenoxy]pentanoic acid
CID 112614810
2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid
CID 54793121
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid
CID 107739093
2-(3-fluoro-4-methylphenoxy)pentanoic acid
CID 107168408
2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid
CID 107739980
2-[3-(aminomethyl)-5-methoxyphenoxy]pentanoic acid
CID 103566156
2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid
CID 107742259
2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid
CID 64669918
ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate
CID 115960928
ethyl 2-[4-(ethylaminomethyl)-2,6-dimethylphenoxy]butanoate
CID 64668112
ethyl 2-[2-(2-aminoethyl)-6-fluorophenoxy]pentanoate
CID 115957916
2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid
CID 102706169

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid?
The IUPAC name of 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid (CID 83048971) is 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid.
What is the SMILES notation for 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid?
The canonical SMILES for 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid is CCCC(Oc1c(C)cc(CCN)cc1C)C(=O)O.
What is the InChIKey of 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid?
The InChIKey is MGMLNBYLXKUSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-5-13(15(17)18)19-14-10(2)8-12(6-7-16)9-11(14)3/h8-9,13H,4-7,16H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid?
2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid is sourced from PubChem (CID 83048971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).