2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid

C14H20N2O2 — CID 104500277

IUPAC2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid
SMILESCCC1CCCN(c2ccc(C(=O)O)c(N)c2)C1
InChIInChI=1S/C14H20N2O2/c1-2-10-4-3-7-16(9-10)11-5-6-12(14(17)18)13(15)8-11/h5-6,8,10H,2-4,7,9,15H2,1H3,(H,17,18)
InChIKeyHWPOCAKCLRCBAB-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.59
Rot. Bonds3

About 2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid

2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid (PubChem CID 104500277) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid
PubChem CID104500277
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid
SMILESCCC1CCCN(c2ccc(C(=O)O)c(N)c2)C1
InChIInChI=1S/C14H20N2O2/c1-2-10-4-3-7-16(9-10)11-5-6-12(14(17)18)13(15)8-11/h5-6,8,10H,2-4,7,9,15H2,1H3,(H,17,18)
InChIKeyHWPOCAKCLRCBAB-UHFFFAOYSA-N
XLogP2.59
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid
CID 62135276
2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
CID 104500618
4-(3-ethylpiperidin-1-yl)aniline
CID 43584200
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 113419808
2-amino-4-(4-ethoxypiperidin-1-yl)benzoic acid
CID 113419739
2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 107282373
1-[2-amino-4-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 104528611
[4-(3-ethylpiperidin-1-yl)-2-methylphenyl]methanamine
CID 62135363
1-[2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 104528817
2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid
CID 104500811
4-(3-ethylpiperidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 43584574
2-(3-ethylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 43430341

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid (CID 104500277) is 2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid is CCC1CCCN(c2ccc(C(=O)O)c(N)c2)C1.
What is the InChIKey of 2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid?
The InChIKey is HWPOCAKCLRCBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-10-4-3-7-16(9-10)11-5-6-12(14(17)18)13(15)8-11/h5-6,8,10H,2-4,7,9,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid?
2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 104500277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).