3-amino-4-piperidin-1-ylbenzoic acid

C12H16N2O2 — CID 808767

IUPAC3-amino-4-piperidin-1-ylbenzoic acid
SMILESNc1cc(C(=O)O)ccc1N1CCCCC1
InChIInChI=1S/C12H16N2O2/c13-10-8-9(12(15)16)4-5-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,13H2,(H,15,16)
InChIKeyDFGNBCGBUAHIPC-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.96
Rot. Bonds2

About 3-amino-4-piperidin-1-ylbenzoic acid

3-amino-4-piperidin-1-ylbenzoic acid (PubChem CID 808767) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-amino-4-piperidin-1-ylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-piperidin-1-ylbenzoic acid
PubChem CID808767
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-amino-4-piperidin-1-ylbenzoic acid
SMILESNc1cc(C(=O)O)ccc1N1CCCCC1
InChIInChI=1S/C12H16N2O2/c13-10-8-9(12(15)16)4-5-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,13H2,(H,15,16)
InChIKeyDFGNBCGBUAHIPC-UHFFFAOYSA-N
XLogP1.96
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.96
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 3-amino-4-piperidin-1-ylbenzoic acid?
The IUPAC name of 3-amino-4-piperidin-1-ylbenzoic acid (CID 808767) is 3-amino-4-piperidin-1-ylbenzoic acid.
What is the SMILES notation for 3-amino-4-piperidin-1-ylbenzoic acid?
The canonical SMILES for 3-amino-4-piperidin-1-ylbenzoic acid is Nc1cc(C(=O)O)ccc1N1CCCCC1.
What is the InChIKey of 3-amino-4-piperidin-1-ylbenzoic acid?
The InChIKey is DFGNBCGBUAHIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-10-8-9(12(15)16)4-5-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,13H2,(H,15,16).
What are the key properties of 3-amino-4-piperidin-1-ylbenzoic acid?
3-amino-4-piperidin-1-ylbenzoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-piperidin-1-ylbenzoic acid is sourced from PubChem (CID 808767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).