4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid

C13H19N3O2 — CID 171114953

IUPAC4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid
SMILESNCN(c1ccccc1)C1(C(=O)O)CCNCC1
InChIInChI=1S/C13H19N3O2/c14-10-16(11-4-2-1-3-5-11)13(12(17)18)6-8-15-9-7-13/h1-5,15H,6-10,14H2,(H,17,18)
InChIKeyNGBZRXSWIDZGKM-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.62
Rot. Bonds4

About 4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid

4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid (PubChem CID 171114953) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid
PubChem CID171114953
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid
SMILESNCN(c1ccccc1)C1(C(=O)O)CCNCC1
InChIInChI=1S/C13H19N3O2/c14-10-16(11-4-2-1-3-5-11)13(12(17)18)6-8-15-9-7-13/h1-5,15H,6-10,14H2,(H,17,18)
InChIKeyNGBZRXSWIDZGKM-UHFFFAOYSA-N
XLogP0.62
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid?
The IUPAC name of 4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid (CID 171114953) is 4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid is NCN(c1ccccc1)C1(C(=O)O)CCNCC1.
What is the InChIKey of 4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid?
The InChIKey is NGBZRXSWIDZGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-10-16(11-4-2-1-3-5-11)13(12(17)18)6-8-15-9-7-13/h1-5,15H,6-10,14H2,(H,17,18).
What are the key properties of 4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid?
4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(aminomethyl)anilino]piperidine-4-carboxylic acid is sourced from PubChem (CID 171114953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).