2-[3-(ethylaminomethyl)phenoxy]butanoic acid

C13H19NO3 — CID 64668910

IUPAC2-[3-(ethylaminomethyl)phenoxy]butanoic acid
SMILESCCNCc1cccc(OC(CC)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-3-12(13(15)16)17-11-7-5-6-10(8-11)9-14-4-2/h5-8,12,14H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyKGEBGXNSIWWLKC-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.04
Rot. Bonds7

About 2-[3-(ethylaminomethyl)phenoxy]butanoic acid

2-[3-(ethylaminomethyl)phenoxy]butanoic acid (PubChem CID 64668910) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[3-(ethylaminomethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-(ethylaminomethyl)phenoxy]butanoic acid
PubChem CID64668910
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[3-(ethylaminomethyl)phenoxy]butanoic acid
SMILESCCNCc1cccc(OC(CC)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-3-12(13(15)16)17-11-7-5-6-10(8-11)9-14-4-2/h5-8,12,14H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyKGEBGXNSIWWLKC-UHFFFAOYSA-N
XLogP2.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64669301
(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
CID 70806404
N-[(3-butan-2-yloxyphenyl)methyl]ethanamine
CID 43278347
2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid
CID 70806504
2-(3-methylphenoxy)butanoic acid
CID 4778922
2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid
CID 66875886
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
2-[3-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038303
2-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53288701
(2S)-2-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 99132965
[3-(ethylaminomethyl)phenyl] hypochlorite
CID 163518139

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylaminomethyl)phenoxy]butanoic acid?
The IUPAC name of 2-[3-(ethylaminomethyl)phenoxy]butanoic acid (CID 64668910) is 2-[3-(ethylaminomethyl)phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-(ethylaminomethyl)phenoxy]butanoic acid?
The canonical SMILES for 2-[3-(ethylaminomethyl)phenoxy]butanoic acid is CCNCc1cccc(OC(CC)C(=O)O)c1.
What is the InChIKey of 2-[3-(ethylaminomethyl)phenoxy]butanoic acid?
The InChIKey is KGEBGXNSIWWLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-12(13(15)16)17-11-7-5-6-10(8-11)9-14-4-2/h5-8,12,14H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of 2-[3-(ethylaminomethyl)phenoxy]butanoic acid?
2-[3-(ethylaminomethyl)phenoxy]butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylaminomethyl)phenoxy]butanoic acid is sourced from PubChem (CID 64668910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).