4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid

C11H12N2O2 — CID 170464379

IUPAC4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid
SMILESCNCCC#Cc1ccnc(C(=O)O)c1
InChIInChI=1S/C11H12N2O2/c1-12-6-3-2-4-9-5-7-13-10(8-9)11(14)15/h5,7-8,12H,3,6H2,1H3,(H,14,15)
InChIKeyCVJCMIMJQBONER-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.74
Rot. Bonds3

About 4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid

4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid (PubChem CID 170464379) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid
PubChem CID170464379
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid
SMILESCNCCC#Cc1ccnc(C(=O)O)c1
InChIInChI=1S/C11H12N2O2/c1-12-6-3-2-4-9-5-7-13-10(8-9)11(14)15/h5,7-8,12H,3,6H2,1H3,(H,14,15)
InChIKeyCVJCMIMJQBONER-UHFFFAOYSA-N
XLogP0.74
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxy-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 164653647
2,6-difluoro-4-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464861
2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464706
2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464654
2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
CID 170464819
1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464553
3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464556
4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid
CID 118642145
methyl 4-(4-methylpent-1-ynyl)pyridine-2-carboxylate
CID 123548823
1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one
CID 170464839

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid (CID 170464379) is 4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid is CNCCC#Cc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid?
The InChIKey is CVJCMIMJQBONER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-12-6-3-2-4-9-5-7-13-10(8-9)11(14)15/h5,7-8,12H,3,6H2,1H3,(H,14,15).
What are the key properties of 4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid?
4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid has a molecular weight of 204.23 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170464379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).