6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid

C13H20N2O3 — CID 106904840

IUPAC6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCCC(CCO)CNCc1cccc(C(=O)O)n1
InChIInChI=1S/C13H20N2O3/c1-2-10(6-7-16)8-14-9-11-4-3-5-12(15-11)13(17)18/h3-5,10,14,16H,2,6-9H2,1H3,(H,17,18)
InChIKeyRSMGHRSRVMHXHQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.28
Rot. Bonds8

About 6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid

6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 106904840) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID106904840
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCCC(CCO)CNCc1cccc(C(=O)O)n1
InChIInChI=1S/C13H20N2O3/c1-2-10(6-7-16)8-14-9-11-4-3-5-12(15-11)13(17)18/h3-5,10,14,16H,2,6-9H2,1H3,(H,17,18)
InChIKeyRSMGHRSRVMHXHQ-UHFFFAOYSA-N
XLogP1.28
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2-ethylbutylamino)methyl]pyridine-2-carboxylic acid
CID 106904993
6-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]pyridine-2-carboxylic acid
CID 106178072
6-[(2-ethoxypropylamino)methyl]pyridine-2-carboxylic acid
CID 106904972
6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid
CID 106904745
6-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]pyridine-2-carboxylic acid
CID 106904472
6-[2-(2-hydroxyethyl)pentylamino]pyridine-2-carboxylic acid
CID 114145368
6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid
CID 106904962
2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid
CID 115462188
ethane;6-(methylaminomethyl)pyridine-2-carboxylic acid
CID 166148097
6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid
CID 106190462
6-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]pyridine-2-carboxylic acid
CID 106904538
2-ethyl-N-[(6-methyl-2-pyridinyl)methyl]hexan-1-amine
CID 62323894

Frequently Asked Questions

What is the IUPAC name of 6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid (CID 106904840) is 6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid is CCC(CCO)CNCc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is RSMGHRSRVMHXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-10(6-7-16)8-14-9-11-4-3-5-12(15-11)13(17)18/h3-5,10,14,16H,2,6-9H2,1H3,(H,17,18).
What are the key properties of 6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid?
6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106904840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).