3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid

C16H19NO3S — CID 103243828

IUPAC3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid
SMILESCCC(NCCOc1cccc(C(=O)O)c1)c1cccs1
InChIInChI=1S/C16H19NO3S/c1-2-14(15-7-4-10-21-15)17-8-9-20-13-6-3-5-12(11-13)16(18)19/h3-7,10-11,14,17H,2,8-9H2,1H3,(H,18,19)
InChIKeyXYIAQWAOBIIJKD-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.57
Rot. Bonds8

About 3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid

3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid (PubChem CID 103243828) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid
PubChem CID103243828
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid
SMILESCCC(NCCOc1cccc(C(=O)O)c1)c1cccs1
InChIInChI=1S/C16H19NO3S/c1-2-14(15-7-4-10-21-15)17-8-9-20-13-6-3-5-12(11-13)16(18)19/h3-7,10-11,14,17H,2,8-9H2,1H3,(H,18,19)
InChIKeyXYIAQWAOBIIJKD-UHFFFAOYSA-N
XLogP3.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-thiophen-2-ylpropan-2-ylamino)ethoxy]benzoic acid
CID 103251829
3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid
CID 106231864
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192
3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
CID 103258996
3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103254857
3-(1-thiophen-2-ylethoxy)benzoic acid
CID 82037598
methyl 3-(1-thiophen-2-ylpropylamino)propanoate
CID 43139675
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
CID 103259942
3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid
CID 106162257
3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid
CID 103260045

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid (CID 103243828) is 3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid is CCC(NCCOc1cccc(C(=O)O)c1)c1cccs1.
What is the InChIKey of 3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid?
The InChIKey is XYIAQWAOBIIJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-2-14(15-7-4-10-21-15)17-8-9-20-13-6-3-5-12(11-13)16(18)19/h3-7,10-11,14,17H,2,8-9H2,1H3,(H,18,19).
What are the key properties of 3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid?
3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103243828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).