6-(pyridin-4-ylmethylamino)hexanoic acid

C12H18N2O2 — CID 3240263

IUPAC6-(pyridin-4-ylmethylamino)hexanoic acid
SMILESO=C(O)CCCCCNCc1ccncc1
InChIInChI=1S/C12H18N2O2/c15-12(16)4-2-1-3-7-14-10-11-5-8-13-9-6-11/h5-6,8-9,14H,1-4,7,10H2,(H,15,16)
InChIKeyHQPVIBCHRVXIKX-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.82
Rot. Bonds8

About 6-(pyridin-4-ylmethylamino)hexanoic acid

6-(pyridin-4-ylmethylamino)hexanoic acid (PubChem CID 3240263) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 6-(pyridin-4-ylmethylamino)hexanoic acid.

Molecular Properties

Compound Name6-(pyridin-4-ylmethylamino)hexanoic acid
PubChem CID3240263
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name6-(pyridin-4-ylmethylamino)hexanoic acid
SMILESO=C(O)CCCCCNCc1ccncc1
InChIInChI=1S/C12H18N2O2/c15-12(16)4-2-1-3-7-14-10-11-5-8-13-9-6-11/h5-6,8-9,14H,1-4,7,10H2,(H,15,16)
InChIKeyHQPVIBCHRVXIKX-UHFFFAOYSA-N
XLogP1.82
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-4-ylmethylamino)hexanoic acid?
The IUPAC name of 6-(pyridin-4-ylmethylamino)hexanoic acid (CID 3240263) is 6-(pyridin-4-ylmethylamino)hexanoic acid.
What is the SMILES notation for 6-(pyridin-4-ylmethylamino)hexanoic acid?
The canonical SMILES for 6-(pyridin-4-ylmethylamino)hexanoic acid is O=C(O)CCCCCNCc1ccncc1.
What is the InChIKey of 6-(pyridin-4-ylmethylamino)hexanoic acid?
The InChIKey is HQPVIBCHRVXIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c15-12(16)4-2-1-3-7-14-10-11-5-8-13-9-6-11/h5-6,8-9,14H,1-4,7,10H2,(H,15,16).
What are the key properties of 6-(pyridin-4-ylmethylamino)hexanoic acid?
6-(pyridin-4-ylmethylamino)hexanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-4-ylmethylamino)hexanoic acid is sourced from PubChem (CID 3240263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).