5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid

C15H22N2O3 — CID 117096068

IUPAC5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid
SMILESCC(Oc1ccc(N)cc1C(=O)O)C1CCN(C)CC1
InChIInChI=1S/C15H22N2O3/c1-10(11-5-7-17(2)8-6-11)20-14-4-3-12(16)9-13(14)15(18)19/h3-4,9-11H,5-8,16H2,1-2H3,(H,18,19)
InChIKeyOXUYXXJJGNTDHR-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.08
Rot. Bonds4

About 5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid

5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid (PubChem CID 117096068) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid
PubChem CID117096068
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid
SMILESCC(Oc1ccc(N)cc1C(=O)O)C1CCN(C)CC1
InChIInChI=1S/C15H22N2O3/c1-10(11-5-7-17(2)8-6-11)20-14-4-3-12(16)9-13(14)15(18)19/h3-4,9-11H,5-8,16H2,1-2H3,(H,18,19)
InChIKeyOXUYXXJJGNTDHR-UHFFFAOYSA-N
XLogP2.08
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(1-piperidin-2-ylethoxy)benzoic acid
CID 117096075
5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid
CID 117096026
5-amino-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzoic acid
CID 43379931
5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 12784702
5-amino-2-(difluoromethoxy)benzoic acid;hydrochloride
CID 50988657
1-(5-amino-2-propan-2-yloxyphenyl)ethanone
CID 70224609
2-[2-[1-(1-methylpiperidin-4-yl)ethoxy]phenyl]acetic acid
CID 117094856
5-amino-2-(cyclopropylmethoxy)benzoic acid
CID 43560606
4-(1-methylpiperidin-4-yl)-3-propan-2-yloxyaniline
CID 175810528
5-amino-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341713
2-acetyloxy-5-aminobenzoic acid
CID 13140652
5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid
CID 115402590

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid?
The IUPAC name of 5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid (CID 117096068) is 5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid.
What is the SMILES notation for 5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid?
The canonical SMILES for 5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid is CC(Oc1ccc(N)cc1C(=O)O)C1CCN(C)CC1.
What is the InChIKey of 5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid?
The InChIKey is OXUYXXJJGNTDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(11-5-7-17(2)8-6-11)20-14-4-3-12(16)9-13(14)15(18)19/h3-4,9-11H,5-8,16H2,1-2H3,(H,18,19).
What are the key properties of 5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid?
5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[1-(1-methylpiperidin-4-yl)ethoxy]benzoic acid is sourced from PubChem (CID 117096068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).