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

C12H16N2O2 — CID 106190462

IUPAC6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid
SMILESCC(C)=CCNCc1cccc(C(=O)O)n1
InChIInChI=1S/C12H16N2O2/c1-9(2)6-7-13-8-10-4-3-5-11(14-10)12(15)16/h3-6,13H,7-8H2,1-2H3,(H,15,16)
InChIKeyUFDMSUJKFBKLAH-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.84
Rot. Bonds5

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

6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 106190462) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid
PubChem CID106190462
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid
SMILESCC(C)=CCNCc1cccc(C(=O)O)n1
InChIInChI=1S/C12H16N2O2/c1-9(2)6-7-13-8-10-4-3-5-11(14-10)12(15)16/h3-6,13H,7-8H2,1-2H3,(H,15,16)
InChIKeyUFDMSUJKFBKLAH-UHFFFAOYSA-N
XLogP1.84
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid
CID 106904962
ethane;6-(methylaminomethyl)pyridine-2-carboxylic acid
CID 166148097
6-[(2-ethylbutylamino)methyl]pyridine-2-carboxylic acid
CID 106904993
6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid
CID 106904745
6-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]pyridine-2-carboxylic acid
CID 106904472
6-[(methylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 84676608
6-[[(2-methylcyclopropyl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904960
6-[[(5-methylfuran-2-yl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904658
6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid
CID 106904961
6-[(methoxycarbonylamino)methyl]pyridine-2-carboxylic acid
CID 84677462
6-[[2-(carbamoylamino)ethylamino]methyl]pyridine-2-carboxylic acid
CID 106904907
6-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]pyridine-2-carboxylic acid
CID 106278506

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid (CID 106190462) is 6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid is CC(C)=CCNCc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is UFDMSUJKFBKLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9(2)6-7-13-8-10-4-3-5-11(14-10)12(15)16/h3-6,13H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid?
6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106190462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).