3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid

C13H20N2O3 — CID 114136276

IUPAC3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid
SMILESCC(C)OCCCCNc1cnccc1C(=O)O
InChIInChI=1S/C13H20N2O3/c1-10(2)18-8-4-3-6-15-12-9-14-7-5-11(12)13(16)17/h5,7,9-10,15H,3-4,6,8H2,1-2H3,(H,16,17)
InChIKeyKVAHPZWKYBQUIG-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.40
Rot. Bonds8

About 3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid

3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid (PubChem CID 114136276) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid
PubChem CID114136276
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid
SMILESCC(C)OCCCCNc1cnccc1C(=O)O
InChIInChI=1S/C13H20N2O3/c1-10(2)18-8-4-3-6-15-12-9-14-7-5-11(12)13(16)17/h5,7,9-10,15H,3-4,6,8H2,1-2H3,(H,16,17)
InChIKeyKVAHPZWKYBQUIG-UHFFFAOYSA-N
XLogP2.40
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.40
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

3-(4-propan-2-yloxybutylamino)pyridine-4-carbonitrile
CID 113381771
5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
6-(4-propan-2-yloxybutylamino)pyridine-3-carboxylic acid
CID 106003848
3-[3-(3-chlorophenoxy)propylamino]pyridine-4-carboxylic acid
CID 71765674
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878
4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid
CID 106003890
2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid
CID 106014240
2-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid
CID 106003867
5-fluoro-2-(4-propan-2-yloxybutylamino)pyridine-3-carboxylic acid
CID 106003891
4-(4-hydroxypentylamino)pyridine-3-carboxylic acid
CID 106136496
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid?
The IUPAC name of 3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid (CID 114136276) is 3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid is CC(C)OCCCCNc1cnccc1C(=O)O.
What is the InChIKey of 3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid?
The InChIKey is KVAHPZWKYBQUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(2)18-8-4-3-6-15-12-9-14-7-5-11(12)13(16)17/h5,7,9-10,15H,3-4,6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid?
3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 114136276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).