4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid

C12H18N2O3 — CID 81244416

IUPAC4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid
SMILESCCC(CCO)CNc1ccncc1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-2-9(4-6-15)7-14-11-3-5-13-8-10(11)12(16)17/h3,5,8-9,15H,2,4,6-7H2,1H3,(H,13,14)(H,16,17)
InChIKeyDFANAOGMEVBOCI-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.60
Rot. Bonds7

About 4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid

4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid (PubChem CID 81244416) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid
PubChem CID81244416
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid
SMILESCCC(CCO)CNc1ccncc1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-2-9(4-6-15)7-14-11-3-5-13-8-10(11)12(16)17/h3,5,8-9,15H,2,4,6-7H2,1H3,(H,13,14)(H,16,17)
InChIKeyDFANAOGMEVBOCI-UHFFFAOYSA-N
XLogP1.60
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyridine-3-carboxylic acid
CID 114177024
4-[(2-hydroxy-3-methoxypropyl)amino]pyridine-3-carboxylic acid
CID 81243923
4-(2,2-dimethylpropylamino)pyridine-3-carboxylic acid
CID 81233154
4-(4-hydroxypentylamino)pyridine-3-carboxylic acid
CID 106136496
4-[3-(diethylamino)propylamino]pyridine-3-carboxylic acid
CID 81233296
4-(2,2-difluoropropylamino)pyridine-3-carboxylic acid
CID 164651998
4-(2-methylprop-2-enylamino)pyridine-3-carboxylic acid
CID 114617444
N-(2-ethylhexyl)-3-methylpyridin-4-amine
CID 107816390
3-(4-hydroxybutan-2-ylamino)pyridine-4-carboxylic acid
CID 83187293
4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridine-3-carboxylic acid
CID 81243605
4-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid
CID 81233404
4-(2-hydroxypentylamino)pyridine-3-carboxamide
CID 133454771

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid (CID 81244416) is 4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid is CCC(CCO)CNc1ccncc1C(=O)O.
What is the InChIKey of 4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid?
The InChIKey is DFANAOGMEVBOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-9(4-6-15)7-14-11-3-5-13-8-10(11)12(16)17/h3,5,8-9,15H,2,4,6-7H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid?
4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-4-hydroxybutyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 81244416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).