2-(2-aminoethyl)-4-phenoxybutanoic acid

C12H17NO3 — CID 104680821

IUPAC2-(2-aminoethyl)-4-phenoxybutanoic acid
SMILESNCCC(CCOc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO3/c13-8-6-10(12(14)15)7-9-16-11-4-2-1-3-5-11/h1-5,10H,6-9,13H2,(H,14,15)
InChIKeyKDNQMPHHPLUDKS-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.51
Rot. Bonds7

About 2-(2-aminoethyl)-4-phenoxybutanoic acid

2-(2-aminoethyl)-4-phenoxybutanoic acid (PubChem CID 104680821) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(2-aminoethyl)-4-phenoxybutanoic acid.

Molecular Properties

Compound Name2-(2-aminoethyl)-4-phenoxybutanoic acid
PubChem CID104680821
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(2-aminoethyl)-4-phenoxybutanoic acid
SMILESNCCC(CCOc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO3/c13-8-6-10(12(14)15)7-9-16-11-4-2-1-3-5-11/h1-5,10H,6-9,13H2,(H,14,15)
InChIKeyKDNQMPHHPLUDKS-UHFFFAOYSA-N
XLogP1.51
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-aminopropyl)-5-phenoxypentanoic acid
CID 104681090
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
2-ethyl-5-phenoxypentanoic acid
CID 62936111
2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid
CID 104680987
4-methoxy-2-(phenoxymethyl)butanoic acid
CID 117236995
4-amino-2-benzylbutanoic acid
CID 16679765
phenyl 4-amino-2-hydroxybutanoate
CID 54754307
2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid
CID 70388290
1,5-diphenoxypentan-3-ol
CID 5314309
2-phenoxyethyl 2-aminoacetate
CID 61302270
(2S)-4-phenoxybutane-1,2-diamine
CID 131851229
(2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid
CID 73347301

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-4-phenoxybutanoic acid?
The IUPAC name of 2-(2-aminoethyl)-4-phenoxybutanoic acid (CID 104680821) is 2-(2-aminoethyl)-4-phenoxybutanoic acid.
What is the SMILES notation for 2-(2-aminoethyl)-4-phenoxybutanoic acid?
The canonical SMILES for 2-(2-aminoethyl)-4-phenoxybutanoic acid is NCCC(CCOc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-aminoethyl)-4-phenoxybutanoic acid?
The InChIKey is KDNQMPHHPLUDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c13-8-6-10(12(14)15)7-9-16-11-4-2-1-3-5-11/h1-5,10H,6-9,13H2,(H,14,15).
What are the key properties of 2-(2-aminoethyl)-4-phenoxybutanoic acid?
2-(2-aminoethyl)-4-phenoxybutanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-4-phenoxybutanoic acid is sourced from PubChem (CID 104680821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).