2-(3-propoxypropylamino)pyridine-4-carboxylic acid

C12H18N2O3 — CID 82943913

IUPAC2-(3-propoxypropylamino)pyridine-4-carboxylic acid
SMILESCCCOCCCNc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H18N2O3/c1-2-7-17-8-3-5-13-11-9-10(12(15)16)4-6-14-11/h4,6,9H,2-3,5,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyPESJJLWBJIOAGL-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.01
Rot. Bonds8

About 2-(3-propoxypropylamino)pyridine-4-carboxylic acid

2-(3-propoxypropylamino)pyridine-4-carboxylic acid (PubChem CID 82943913) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(3-propoxypropylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-propoxypropylamino)pyridine-4-carboxylic acid
PubChem CID82943913
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(3-propoxypropylamino)pyridine-4-carboxylic acid
SMILESCCCOCCCNc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H18N2O3/c1-2-7-17-8-3-5-13-11-9-10(12(15)16)4-6-14-11/h4,6,9H,2-3,5,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyPESJJLWBJIOAGL-UHFFFAOYSA-N
XLogP2.01
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyethylamino)pyridine-4-carboxylic acid
CID 43591505
4-methyl-N-(3-propoxypropyl)pyridin-2-amine
CID 82943413
2-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid
CID 106003867
2-(4-hydroxypentylamino)pyridine-4-carboxylic acid
CID 106136491
2-(2-hydroxyethylamino)pyridine-4-carboxylic acid
CID 53408816
2-(3-propoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554293
4-methyl-2-(3-propoxypropylamino)pyridine-3-carboxylic acid
CID 82947512
2-(2-butoxyethylcarbamoyl)pyridine-4-carboxylic acid
CID 122055349
6-chloro-N-(3-propoxypropyl)pyrimidin-4-amine
CID 82944385
5-(3-propoxypropylamino)pyridine-2-carboxylic acid
CID 82947168
2-[3-(2-methylpiperidin-1-yl)propylamino]pyridine-4-carboxylic acid
CID 43176732
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyridine-4-carboxylic acid
CID 115576441

Frequently Asked Questions

What is the IUPAC name of 2-(3-propoxypropylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-(3-propoxypropylamino)pyridine-4-carboxylic acid (CID 82943913) is 2-(3-propoxypropylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(3-propoxypropylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(3-propoxypropylamino)pyridine-4-carboxylic acid is CCCOCCCNc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-(3-propoxypropylamino)pyridine-4-carboxylic acid?
The InChIKey is PESJJLWBJIOAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-7-17-8-3-5-13-11-9-10(12(15)16)4-6-14-11/h4,6,9H,2-3,5,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3-propoxypropylamino)pyridine-4-carboxylic acid?
2-(3-propoxypropylamino)pyridine-4-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propoxypropylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 82943913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).