2-(but-3-yn-2-ylamino)-5-methylbenzoic acid

C12H13NO2 — CID 114417638

IUPAC2-(but-3-yn-2-ylamino)-5-methylbenzoic acid
SMILESC#CC(C)Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C12H13NO2/c1-4-9(3)13-11-6-5-8(2)7-10(11)12(14)15/h1,5-7,9,13H,2-3H3,(H,14,15)
InChIKeyMFOQJUFTXJNAEP-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.13
Rot. Bonds3

About 2-(but-3-yn-2-ylamino)-5-methylbenzoic acid

2-(but-3-yn-2-ylamino)-5-methylbenzoic acid (PubChem CID 114417638) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylamino)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(but-3-yn-2-ylamino)-5-methylbenzoic acid
PubChem CID114417638
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(but-3-yn-2-ylamino)-5-methylbenzoic acid
SMILESC#CC(C)Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C12H13NO2/c1-4-9(3)13-11-6-5-8(2)7-10(11)12(14)15/h1,5-7,9,13H,2-3H3,(H,14,15)
InChIKeyMFOQJUFTXJNAEP-UHFFFAOYSA-N
XLogP2.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(propan-2-ylamino)benzoic acid
CID 13064660
2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid
CID 106231039
2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid
CID 114417559
5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-methylbenzoic acid
CID 62516224
2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid
CID 63528171
5-methyl-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 62514651
2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid
CID 110465836
5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61159065
5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 62516052
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid
CID 62999145

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylamino)-5-methylbenzoic acid?
The IUPAC name of 2-(but-3-yn-2-ylamino)-5-methylbenzoic acid (CID 114417638) is 2-(but-3-yn-2-ylamino)-5-methylbenzoic acid.
What is the SMILES notation for 2-(but-3-yn-2-ylamino)-5-methylbenzoic acid?
The canonical SMILES for 2-(but-3-yn-2-ylamino)-5-methylbenzoic acid is C#CC(C)Nc1ccc(C)cc1C(=O)O.
What is the InChIKey of 2-(but-3-yn-2-ylamino)-5-methylbenzoic acid?
The InChIKey is MFOQJUFTXJNAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-4-9(3)13-11-6-5-8(2)7-10(11)12(14)15/h1,5-7,9,13H,2-3H3,(H,14,15).
What are the key properties of 2-(but-3-yn-2-ylamino)-5-methylbenzoic acid?
2-(but-3-yn-2-ylamino)-5-methylbenzoic acid has a molecular weight of 203.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-yn-2-ylamino)-5-methylbenzoic acid is sourced from PubChem (CID 114417638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).