2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid

C14H20N2O2 — CID 115546247

IUPAC2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid
SMILESCC1(C)CCCN(c2cccc(C(=O)O)c2N)C1
InChIInChI=1S/C14H20N2O2/c1-14(2)7-4-8-16(9-14)11-6-3-5-10(12(11)15)13(17)18/h3,5-6H,4,7-9,15H2,1-2H3,(H,17,18)
InChIKeySFLNYINRPMKDIO-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.59
Rot. Bonds2

About 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid

2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid (PubChem CID 115546247) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid
PubChem CID115546247
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid
SMILESCC1(C)CCCN(c2cccc(C(=O)O)c2N)C1
InChIInChI=1S/C14H20N2O2/c1-14(2)7-4-8-16(9-14)11-6-3-5-10(12(11)15)13(17)18/h3,5-6H,4,7-9,15H2,1-2H3,(H,17,18)
InChIKeySFLNYINRPMKDIO-UHFFFAOYSA-N
XLogP2.59
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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

2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
CID 115546139
2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide
CID 112674926
2-(3,3-dimethylpiperidin-1-yl)-6-methoxyaniline
CID 113392692
2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid
CID 114888260
3-(3,3-dimethylpiperidin-1-yl)pyridine-4-carboxylic acid
CID 114288722
2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
CID 115545411
2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)aniline
CID 104834721
2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 115546018
2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid
CID 115545789
4-(3,3-dimethylpiperidin-1-yl)-6-methylpyridine-3-carboxylic acid
CID 81244783
3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid
CID 114067335
2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzenecarboximidamide
CID 79520152

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid (CID 115546247) is 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid is CC1(C)CCCN(c2cccc(C(=O)O)c2N)C1.
What is the InChIKey of 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid?
The InChIKey is SFLNYINRPMKDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2)7-4-8-16(9-14)11-6-3-5-10(12(11)15)13(17)18/h3,5-6H,4,7-9,15H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid?
2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 115546247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).