4-(3-phenylprop-2-ynylamino)benzoic acid

C16H13NO2 — CID 13017537

IUPAC4-(3-phenylprop-2-ynylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC#Cc2ccccc2)cc1
InChIInChI=1S/C16H13NO2/c18-16(19)14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,17H,12H2,(H,18,19)
InChIKeyHNZFDFYOXORJJE-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.85
Rot. Bonds3

About 4-(3-phenylprop-2-ynylamino)benzoic acid

4-(3-phenylprop-2-ynylamino)benzoic acid (PubChem CID 13017537) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(3-phenylprop-2-ynylamino)benzoic acid.

Molecular Properties

Compound Name4-(3-phenylprop-2-ynylamino)benzoic acid
PubChem CID13017537
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name4-(3-phenylprop-2-ynylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC#Cc2ccccc2)cc1
InChIInChI=1S/C16H13NO2/c18-16(19)14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,17H,12H2,(H,18,19)
InChIKeyHNZFDFYOXORJJE-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
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-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid
CID 17058462
N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
CID 62339511
N-(3-phenylprop-2-ynyl)-4-propan-2-yloxyaniline
CID 62340189
4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline
CID 62340699
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737
3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid
CID 79788692
4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline
CID 64854742
N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline
CID 176780213
2-amino-N-(3-phenylprop-2-ynyl)acetamide
CID 112687685
2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine
CID 102014487
2-methyl-2-(3-phenylprop-2-ynylamino)pentanoic acid
CID 62338853

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylprop-2-ynylamino)benzoic acid?
The IUPAC name of 4-(3-phenylprop-2-ynylamino)benzoic acid (CID 13017537) is 4-(3-phenylprop-2-ynylamino)benzoic acid.
What is the SMILES notation for 4-(3-phenylprop-2-ynylamino)benzoic acid?
The canonical SMILES for 4-(3-phenylprop-2-ynylamino)benzoic acid is O=C(O)c1ccc(NCC#Cc2ccccc2)cc1.
What is the InChIKey of 4-(3-phenylprop-2-ynylamino)benzoic acid?
The InChIKey is HNZFDFYOXORJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c18-16(19)14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,17H,12H2,(H,18,19).
What are the key properties of 4-(3-phenylprop-2-ynylamino)benzoic acid?
4-(3-phenylprop-2-ynylamino)benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylprop-2-ynylamino)benzoic acid is sourced from PubChem (CID 13017537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).