3-[(but-3-ynylamino)methyl]benzoic acid

C12H13NO2 — CID 103251109

IUPAC3-[(but-3-ynylamino)methyl]benzoic acid
SMILESC#CCCNCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H13NO2/c1-2-3-7-13-9-10-5-4-6-11(8-10)12(14)15/h1,4-6,8,13H,3,7,9H2,(H,14,15)
InChIKeyRZNHXZFPDSVICL-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.50
Rot. Bonds5

About 3-[(but-3-ynylamino)methyl]benzoic acid

3-[(but-3-ynylamino)methyl]benzoic acid (PubChem CID 103251109) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[(but-3-ynylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(but-3-ynylamino)methyl]benzoic acid
PubChem CID103251109
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-[(but-3-ynylamino)methyl]benzoic acid
SMILESC#CCCNCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H13NO2/c1-2-3-7-13-9-10-5-4-6-11(8-10)12(14)15/h1,4-6,8,13H,3,7,9H2,(H,14,15)
InChIKeyRZNHXZFPDSVICL-UHFFFAOYSA-N
XLogP1.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028067
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214
3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid
CID 122032063
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
3-[(3-hydroxypentylamino)methyl]benzoic acid
CID 103267667
3-[(2,2-difluoroethylamino)methyl]benzoic acid
CID 103260425
3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid
CID 103242155
3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid
CID 122030496
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817
3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid
CID 122031266
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043

Frequently Asked Questions

What is the IUPAC name of 3-[(but-3-ynylamino)methyl]benzoic acid?
The IUPAC name of 3-[(but-3-ynylamino)methyl]benzoic acid (CID 103251109) is 3-[(but-3-ynylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(but-3-ynylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(but-3-ynylamino)methyl]benzoic acid is C#CCCNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(but-3-ynylamino)methyl]benzoic acid?
The InChIKey is RZNHXZFPDSVICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-3-7-13-9-10-5-4-6-11(8-10)12(14)15/h1,4-6,8,13H,3,7,9H2,(H,14,15).
What are the key properties of 3-[(but-3-ynylamino)methyl]benzoic acid?
3-[(but-3-ynylamino)methyl]benzoic acid has a molecular weight of 203.24 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(but-3-ynylamino)methyl]benzoic acid is sourced from PubChem (CID 103251109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).