2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid

C17H23NO3 — CID 103250950

IUPAC2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCNCC1CC2CCC1C2
InChIInChI=1S/C17H23NO3/c19-17(20)15-3-1-2-4-16(15)21-8-7-18-11-14-10-12-5-6-13(14)9-12/h1-4,12-14,18H,5-11H2,(H,19,20)
InChIKeyXVXANXDHSCBKFX-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.79
Rot. Bonds7

About 2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid

2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid (PubChem CID 103250950) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid
PubChem CID103250950
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCNCC1CC2CCC1C2
InChIInChI=1S/C17H23NO3/c19-17(20)15-3-1-2-4-16(15)21-8-7-18-11-14-10-12-5-6-13(14)9-12/h1-4,12-14,18H,5-11H2,(H,19,20)
InChIKeyXVXANXDHSCBKFX-UHFFFAOYSA-N
XLogP2.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.79
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

2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid
CID 107419482
2-[2-[(2-hydroxycyclopentyl)methylamino]ethoxy]benzoic acid
CID 103255159
2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid
CID 103250909
2-(2-bicyclo[2.2.1]heptanyl)-1-[2-(2-methoxyethoxy)phenyl]ethanone
CID 115799934
2-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethoxy]benzoic acid
CID 103256335
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-2-(2-phenoxyethoxy)benzohydrazide
CID 11944432
2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid
CID 103244398
2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116
2-(2-bicyclo[2.2.1]heptanylmethoxy)-4-fluorobenzoic acid
CID 107014523
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137
2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid
CID 106178233
2-[2-(but-3-ynylamino)ethoxy]benzoic acid
CID 103251096

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid (CID 103250950) is 2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid is O=C(O)c1ccccc1OCCNCC1CC2CCC1C2.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid?
The InChIKey is XVXANXDHSCBKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c19-17(20)15-3-1-2-4-16(15)21-8-7-18-11-14-10-12-5-6-13(14)9-12/h1-4,12-14,18H,5-11H2,(H,19,20).
What are the key properties of 2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid?
2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid has a molecular weight of 289.37 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103250950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).