4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide

C13H15FN2O — CID 60821854

IUPAC4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C13H15FN2O/c1-3-16(2)13(17)11-7-6-10(5-4-8-15)9-12(11)14/h6-7,9H,3,8,15H2,1-2H3
InChIKeyFUWMXGROXNFUDB-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.23
Rot. Bonds2

About 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide

4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide (PubChem CID 60821854) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide
PubChem CID60821854
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C13H15FN2O/c1-3-16(2)13(17)11-7-6-10(5-4-8-15)9-12(11)14/h6-7,9H,3,8,15H2,1-2H3
InChIKeyFUWMXGROXNFUDB-UHFFFAOYSA-N
XLogP1.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide
CID 60822103
4-(3-aminoprop-1-ynyl)-N-butyl-N-ethyl-2-fluorobenzamide
CID 60821117
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
CID 81044725
4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 60820857
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 54921728
5-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79376979
5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 115986909
5-(3-aminoprop-1-ynyl)-N,2-dimethyl-N-(2-methylbutyl)benzamide
CID 65311356
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63961199
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822006
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea
CID 79162677
4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide
CID 61466718

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide (CID 60821854) is 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide is CCN(C)C(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide?
The InChIKey is FUWMXGROXNFUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-3-16(2)13(17)11-7-6-10(5-4-8-15)9-12(11)14/h6-7,9H,3,8,15H2,1-2H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide?
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide has a molecular weight of 234.27 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 60821854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).