6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid

C11H16N2O3 — CID 106904745

IUPAC6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid
SMILESCC(O)CCNCc1cccc(C(=O)O)n1
InChIInChI=1S/C11H16N2O3/c1-8(14)5-6-12-7-9-3-2-4-10(13-9)11(15)16/h2-4,8,12,14H,5-7H2,1H3,(H,15,16)
InChIKeyKFCLRPOUSJRNLD-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.64
Rot. Bonds6

About 6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid

6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 106904745) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid
PubChem CID106904745
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid
SMILESCC(O)CCNCc1cccc(C(=O)O)n1
InChIInChI=1S/C11H16N2O3/c1-8(14)5-6-12-7-9-3-2-4-10(13-9)11(15)16/h2-4,8,12,14H,5-7H2,1H3,(H,15,16)
InChIKeyKFCLRPOUSJRNLD-UHFFFAOYSA-N
XLogP0.64
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxypropyl)pyridine-2-carboxylic acid
CID 122637031
6-[[2-(carbamoylamino)ethylamino]methyl]pyridine-2-carboxylic acid
CID 106904907
6-[(2-ethylbutylamino)methyl]pyridine-2-carboxylic acid
CID 106904993
6-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]pyridine-2-carboxylic acid
CID 106904538
6-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]pyridine-2-carboxylic acid
CID 106178072
6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid
CID 106904840
6-[(2-ethoxypropylamino)methyl]pyridine-2-carboxylic acid
CID 106904972
6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid
CID 106904962
ethane;6-(methylaminomethyl)pyridine-2-carboxylic acid
CID 166148097
6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid
CID 106905000
6-[(2-phenoxyethylamino)methyl]pyridine-2-carboxylic acid
CID 106904547
6-[[2-(3-methylphenyl)ethylamino]methyl]pyridine-2-carboxylic acid
CID 106904632

Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid (CID 106904745) is 6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid is CC(O)CCNCc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is KFCLRPOUSJRNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8(14)5-6-12-7-9-3-2-4-10(13-9)11(15)16/h2-4,8,12,14H,5-7H2,1H3,(H,15,16).
What are the key properties of 6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid?
6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106904745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).