2-[(3-ethynylanilino)methyl]benzoic acid

C16H13NO2 — CID 103230660

IUPAC2-[(3-ethynylanilino)methyl]benzoic acid
SMILESC#Cc1cccc(NCc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H13NO2/c1-2-12-6-5-8-14(10-12)17-11-13-7-3-4-9-15(13)16(18)19/h1,3-10,17H,11H2,(H,18,19)
InChIKeyWQRNPRLZWMVTQP-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.98
Rot. Bonds4

About 2-[(3-ethynylanilino)methyl]benzoic acid

2-[(3-ethynylanilino)methyl]benzoic acid (PubChem CID 103230660) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(3-ethynylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-ethynylanilino)methyl]benzoic acid
PubChem CID103230660
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name2-[(3-ethynylanilino)methyl]benzoic acid
SMILESC#Cc1cccc(NCc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H13NO2/c1-2-12-6-5-8-14(10-12)17-11-13-7-3-4-9-15(13)16(18)19/h1,3-10,17H,11H2,(H,18,19)
InChIKeyWQRNPRLZWMVTQP-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.98
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

N-[(2,3-dichlorophenyl)methyl]-3-ethynylaniline
CID 29053249
2-[(3-ethynylanilino)methyl]-5-nitrosophenol
CID 142621586
methyl 2-[(3-cyanoanilino)methyl]benzoate
CID 43762462
2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid
CID 53368897
3-[(3-ethynylanilino)methyl]-4-fluorobenzamide
CID 28564172
3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 104854412
4-[(3-ethynylanilino)methyl]benzamide
CID 28564163
N-(3-ethynylphenyl)-2-(phenoxymethyl)benzamide
CID 24676287
3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643569
2-[(3-ethynylanilino)methyl]-4-methylphenol
CID 63322524
2-amino-3-(3-ethynylanilino)propanoic acid
CID 103230642
N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline
CID 30055580

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethynylanilino)methyl]benzoic acid?
The IUPAC name of 2-[(3-ethynylanilino)methyl]benzoic acid (CID 103230660) is 2-[(3-ethynylanilino)methyl]benzoic acid.
What is the SMILES notation for 2-[(3-ethynylanilino)methyl]benzoic acid?
The canonical SMILES for 2-[(3-ethynylanilino)methyl]benzoic acid is C#Cc1cccc(NCc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-ethynylanilino)methyl]benzoic acid?
The InChIKey is WQRNPRLZWMVTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-2-12-6-5-8-14(10-12)17-11-13-7-3-4-9-15(13)16(18)19/h1,3-10,17H,11H2,(H,18,19).
What are the key properties of 2-[(3-ethynylanilino)methyl]benzoic acid?
2-[(3-ethynylanilino)methyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethynylanilino)methyl]benzoic acid is sourced from PubChem (CID 103230660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).