2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid

C17H25NO3 — CID 103257504

IUPAC2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid
SMILESC[C@H](NCCOc1ccccc1C(=O)O)C1CCCCC1
InChIInChI=1S/C17H25NO3/c1-13(14-7-3-2-4-8-14)18-11-12-21-16-10-6-5-9-15(16)17(19)20/h5-6,9-10,13-14,18H,2-4,7-8,11-12H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyHXTHIGZGZMZHHL-ZDUSSCGKSA-N
MW291.39 g/mol
LogP3.32
Rot. Bonds7

About 2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid

2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid (PubChem CID 103257504) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid
PubChem CID103257504
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid
SMILESC[C@H](NCCOc1ccccc1C(=O)O)C1CCCCC1
InChIInChI=1S/C17H25NO3/c1-13(14-7-3-2-4-8-14)18-11-12-21-16-10-6-5-9-15(16)17(19)20/h5-6,9-10,13-14,18H,2-4,7-8,11-12H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyHXTHIGZGZMZHHL-ZDUSSCGKSA-N
XLogP3.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.32
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

(1R)-1-cyclopentyl-N-(2-phenoxyethyl)ethanamine
CID 81393795
N-(1-cyclohexylethyl)-3-phenoxypropan-1-amine
CID 62381130
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
CID 103259942
2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid
CID 103265786
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[2-(2-cyclopentylethylamino)ethoxy]benzoic acid
CID 103240030
2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid
CID 103258943
2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
2-[[[(1S)-1-cyclohexylethyl]amino]methyl]pyridine-3-carboxylic acid
CID 114198751
2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid
CID 103257832
2-(2-propan-2-yloxyethoxy)benzoic acid
CID 28604902
2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid
CID 106162362

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid (CID 103257504) is 2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid is C[C@H](NCCOc1ccccc1C(=O)O)C1CCCCC1.
What is the InChIKey of 2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid?
The InChIKey is HXTHIGZGZMZHHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(14-7-3-2-4-8-14)18-11-12-21-16-10-6-5-9-15(16)17(19)20/h5-6,9-10,13-14,18H,2-4,7-8,11-12H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid?
2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 103257504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).