3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid

C15H21NO4 — CID 103249841

IUPAC3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNC2CCCCC2O)c1
InChIInChI=1S/C15H21NO4/c17-14-7-2-1-6-13(14)16-8-9-20-12-5-3-4-11(10-12)15(18)19/h3-5,10,13-14,16-17H,1-2,6-9H2,(H,18,19)
InChIKeyVTVUTDHMEWQIRT-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.66
Rot. Bonds6

About 3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid

3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid (PubChem CID 103249841) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid
PubChem CID103249841
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNC2CCCCC2O)c1
InChIInChI=1S/C15H21NO4/c17-14-7-2-1-6-13(14)16-8-9-20-12-5-3-4-11(10-12)15(18)19/h3-5,10,13-14,16-17H,1-2,6-9H2,(H,18,19)
InChIKeyVTVUTDHMEWQIRT-UHFFFAOYSA-N
XLogP1.66
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.66
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-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid
CID 103255893
3-[2-[(4-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103233999
3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid
CID 103261089
3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid
CID 124681406
3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid
CID 103248577
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
CID 103259942
3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid
CID 103256699
3-[2-[(3-methoxycyclobutyl)amino]ethoxy]benzoic acid
CID 114120000
3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid
CID 91776870
3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid
CID 124755901
3-(2-cyclohexylsulfanylethoxy)benzoic acid
CID 60874387
3-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115754

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid (CID 103249841) is 3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid is O=C(O)c1cccc(OCCNC2CCCCC2O)c1.
What is the InChIKey of 3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid?
The InChIKey is VTVUTDHMEWQIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c17-14-7-2-1-6-13(14)16-8-9-20-12-5-3-4-11(10-12)15(18)19/h3-5,10,13-14,16-17H,1-2,6-9H2,(H,18,19).
What are the key properties of 3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid?
3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 103249841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).