3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid

C16H23NO4 — CID 103260315

IUPAC3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNCC2(CO)CCCC2)c1
InChIInChI=1S/C16H23NO4/c18-12-16(6-1-2-7-16)11-17-8-9-21-14-5-3-4-13(10-14)15(19)20/h3-5,10,17-18H,1-2,6-9,11-12H2,(H,19,20)
InChIKeySIIADRJSGIKNNJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.91
Rot. Bonds8

About 3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid

3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid (PubChem CID 103260315) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid
PubChem CID103260315
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNCC2(CO)CCCC2)c1
InChIInChI=1S/C16H23NO4/c18-12-16(6-1-2-7-16)11-17-8-9-21-14-5-3-4-13(10-14)15(19)20/h3-5,10,17-18H,1-2,6-9,11-12H2,(H,19,20)
InChIKeySIIADRJSGIKNNJ-UHFFFAOYSA-N
XLogP1.91
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.91
H-Bond Donors ≤ 53
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-ethylcyclobutyl)amino]ethoxy]benzoic acid
CID 103264761
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
CID 102823234
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
CID 103258996
3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid
CID 103256699
3-[2-(3-fluoroanilino)ethoxy]benzoic acid
CID 103234227
3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid
CID 103239963
3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
CID 103263163
3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid
CID 103249841
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid (CID 103260315) is 3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid is O=C(O)c1cccc(OCCNCC2(CO)CCCC2)c1.
What is the InChIKey of 3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid?
The InChIKey is SIIADRJSGIKNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c18-12-16(6-1-2-7-16)11-17-8-9-21-14-5-3-4-13(10-14)15(19)20/h3-5,10,17-18H,1-2,6-9,11-12H2,(H,19,20).
What are the key properties of 3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid?
3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid has a molecular weight of 293.36 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid is sourced from PubChem (CID 103260315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).