2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid

C14H20N2O2 — CID 113419840

IUPAC2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid
SMILESCC1CCC(C)N(c2ccc(C(=O)O)c(N)c2)C1
InChIInChI=1S/C14H20N2O2/c1-9-3-4-10(2)16(8-9)11-5-6-12(14(17)18)13(15)7-11/h5-7,9-10H,3-4,8,15H2,1-2H3,(H,17,18)
InChIKeyVJPOTRTXLXWXBN-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.59
Rot. Bonds2

About 2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid

2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid (PubChem CID 113419840) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid
PubChem CID113419840
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid
SMILESCC1CCC(C)N(c2ccc(C(=O)O)c(N)c2)C1
InChIInChI=1S/C14H20N2O2/c1-9-3-4-10(2)16(8-9)11-5-6-12(14(17)18)13(15)7-11/h5-7,9-10H,3-4,8,15H2,1-2H3,(H,17,18)
InChIKeyVJPOTRTXLXWXBN-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid (CID 113419840) is 2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid is CC1CCC(C)N(c2ccc(C(=O)O)c(N)c2)C1.
What is the InChIKey of 2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid?
The InChIKey is VJPOTRTXLXWXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9-3-4-10(2)16(8-9)11-5-6-12(14(17)18)13(15)7-11/h5-7,9-10H,3-4,8,15H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid?
2-amino-4-(2,5-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-4-(2,5-dimethylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 113419840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).