4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid

C21H23NO2 — CID 46985046

IUPAC4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid
SMILESCCC(C)N(CC#Cc1ccccc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H23NO2/c1-3-17(2)22(15-7-10-18-8-5-4-6-9-18)16-19-11-13-20(14-12-19)21(23)24/h4-6,8-9,11-14,17H,3,15-16H2,1-2H3,(H,23,24)
InChIKeyVEYLWRMQRAYDBB-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.04
Rot. Bonds6

About 4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid

4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid (PubChem CID 46985046) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid
PubChem CID46985046
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid
SMILESCCC(C)N(CC#Cc1ccccc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H23NO2/c1-3-17(2)22(15-7-10-18-8-5-4-6-9-18)16-19-11-13-20(14-12-19)21(23)24/h4-6,8-9,11-14,17H,3,15-16H2,1-2H3,(H,23,24)
InChIKeyVEYLWRMQRAYDBB-UHFFFAOYSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid (CID 46985046) is 4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid is CCC(C)N(CC#Cc1ccccc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid?
The InChIKey is VEYLWRMQRAYDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-3-17(2)22(15-7-10-18-8-5-4-6-9-18)16-19-11-13-20(14-12-19)21(23)24/h4-6,8-9,11-14,17H,3,15-16H2,1-2H3,(H,23,24).
What are the key properties of 4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid?
4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid has a molecular weight of 321.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid is sourced from PubChem (CID 46985046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).