3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid

C16H23NO3 — CID 22680674

IUPAC3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
SMILESCN(CCOc1cccc(C(=O)O)c1)C1CCCCC1
InChIInChI=1S/C16H23NO3/c1-17(14-7-3-2-4-8-14)10-11-20-15-9-5-6-13(12-15)16(18)19/h5-6,9,12,14H,2-4,7-8,10-11H2,1H3,(H,18,19)
InChIKeyWBRNDEDINCAIKC-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.03
Rot. Bonds6

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

3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid (PubChem CID 22680674) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
PubChem CID22680674
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
SMILESCN(CCOc1cccc(C(=O)O)c1)C1CCCCC1
InChIInChI=1S/C16H23NO3/c1-17(14-7-3-2-4-8-14)10-11-20-15-9-5-6-13(12-15)16(18)19/h5-6,9,12,14H,2-4,7-8,10-11H2,1H3,(H,18,19)
InChIKeyWBRNDEDINCAIKC-UHFFFAOYSA-N
XLogP3.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid
CID 63066891
3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid
CID 63073190
3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid
CID 102863854
4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid
CID 22681784
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-(2-cyclohexylsulfanylethoxy)benzoic acid
CID 60874387
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
3-[2-[methyl(oxan-4-yl)amino]ethoxy]benzohydrazide
CID 63573326
3-(3-cyclohexylsulfanylpropoxy)benzoic acid
CID 63529816
3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 43532634
3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid
CID 43532655
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid
CID 79386793

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid (CID 22680674) is 3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid is CN(CCOc1cccc(C(=O)O)c1)C1CCCCC1.
What is the InChIKey of 3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid?
The InChIKey is WBRNDEDINCAIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17(14-7-3-2-4-8-14)10-11-20-15-9-5-6-13(12-15)16(18)19/h5-6,9,12,14H,2-4,7-8,10-11H2,1H3,(H,18,19).
What are the key properties of 3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid?
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 22680674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).