3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid

C17H27NO3 — CID 23121635

IUPAC3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
SMILESCCCCCCOc1cccc(CCNCCC(=O)O)c1
InChIInChI=1S/C17H27NO3/c1-2-3-4-5-13-21-16-8-6-7-15(14-16)9-11-18-12-10-17(19)20/h6-8,14,18H,2-5,9-13H2,1H3,(H,19,20)
InChIKeyCQNMBZBCOOOZFC-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.25
Rot. Bonds12

About 3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid

3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid (PubChem CID 23121635) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
PubChem CID23121635
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
SMILESCCCCCCOc1cccc(CCNCCC(=O)O)c1
InChIInChI=1S/C17H27NO3/c1-2-3-4-5-13-21-16-8-6-7-15(14-16)9-11-18-12-10-17(19)20/h6-8,14,18H,2-5,9-13H2,1H3,(H,19,20)
InChIKeyCQNMBZBCOOOZFC-UHFFFAOYSA-N
XLogP3.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
3-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
CID 87180101
2-[2-(3-hexoxyphenyl)ethylamino]-N-methylacetamide
CID 25165875
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 22682317
3-[2-[3-(2-naphthalen-2-ylethoxy)phenyl]ethylamino]propanoic acid
CID 23121301
2-(3-octoxyphenyl)acetic acid
CID 11975056
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390
N-[2-[2-(3-butoxyphenyl)ethylamino]ethyl]-N-ethylacetamide;hydrochloride
CID 141361840

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid?
The IUPAC name of 3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid (CID 23121635) is 3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid?
The canonical SMILES for 3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid is CCCCCCOc1cccc(CCNCCC(=O)O)c1.
What is the InChIKey of 3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid?
The InChIKey is CQNMBZBCOOOZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-2-3-4-5-13-21-16-8-6-7-15(14-16)9-11-18-12-10-17(19)20/h6-8,14,18H,2-5,9-13H2,1H3,(H,19,20).
What are the key properties of 3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid?
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.25, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid is sourced from PubChem (CID 23121635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).