4-(3-ethynylanilino)-3-methylbenzoic acid

C16H13NO2 — CID 63212246

IUPAC4-(3-ethynylanilino)-3-methylbenzoic acid
SMILESC#Cc1cccc(Nc2ccc(C(=O)O)cc2C)c1
InChIInChI=1S/C16H13NO2/c1-3-12-5-4-6-14(10-12)17-15-8-7-13(16(18)19)9-11(15)2/h1,4-10,17H,2H3,(H,18,19)
InChIKeyKCLGOBPLVAVXAQ-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.42
Rot. Bonds3

About 4-(3-ethynylanilino)-3-methylbenzoic acid

4-(3-ethynylanilino)-3-methylbenzoic acid (PubChem CID 63212246) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(3-ethynylanilino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-ethynylanilino)-3-methylbenzoic acid
PubChem CID63212246
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name4-(3-ethynylanilino)-3-methylbenzoic acid
SMILESC#Cc1cccc(Nc2ccc(C(=O)O)cc2C)c1
InChIInChI=1S/C16H13NO2/c1-3-12-5-4-6-14(10-12)17-15-8-7-13(16(18)19)9-11(15)2/h1,4-10,17H,2H3,(H,18,19)
InChIKeyKCLGOBPLVAVXAQ-UHFFFAOYSA-N
XLogP3.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.42
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

4-(3,4-dimethylanilino)-3-methylbenzoic acid
CID 63538637
4-(3-ethoxyanilino)-3-methylbenzoic acid
CID 63212509
4-[3-(methoxymethyl)anilino]-3-methylbenzoic acid
CID 63212426
4-(4-cyanoanilino)-3-methylbenzoic acid
CID 63212717
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
4-(2,6-dichloroanilino)-3-methylbenzoic acid
CID 65498818
3-ethynylbenzoic acid
CID 15897047
4-(3-bromo-4-methylanilino)-3-methylbenzoic acid
CID 63537209
2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid
CID 116690362
4-(2,4-dimethylanilino)-3-methylbenzoic acid
CID 55225092
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643569

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylanilino)-3-methylbenzoic acid?
The IUPAC name of 4-(3-ethynylanilino)-3-methylbenzoic acid (CID 63212246) is 4-(3-ethynylanilino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(3-ethynylanilino)-3-methylbenzoic acid?
The canonical SMILES for 4-(3-ethynylanilino)-3-methylbenzoic acid is C#Cc1cccc(Nc2ccc(C(=O)O)cc2C)c1.
What is the InChIKey of 4-(3-ethynylanilino)-3-methylbenzoic acid?
The InChIKey is KCLGOBPLVAVXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-3-12-5-4-6-14(10-12)17-15-8-7-13(16(18)19)9-11(15)2/h1,4-10,17H,2H3,(H,18,19).
What are the key properties of 4-(3-ethynylanilino)-3-methylbenzoic acid?
4-(3-ethynylanilino)-3-methylbenzoic acid has a molecular weight of 251.28 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynylanilino)-3-methylbenzoic acid is sourced from PubChem (CID 63212246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).