5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide

C17H15FN2O — CID 65310829

IUPAC5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide
SMILESCc1ccc(C#CCN)cc1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H15FN2O/c1-12-7-8-13(4-3-9-19)10-16(12)17(21)20-15-6-2-5-14(18)11-15/h2,5-8,10-11H,9,19H2,1H3,(H,20,21)
InChIKeyLPEWGNUPARNUON-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.70
Rot. Bonds2

About 5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide

5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide (PubChem CID 65310829) has the molecular formula C17H15FN2O and a molecular weight of 282.32 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide
PubChem CID65310829
Molecular FormulaC17H15FN2O
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide
SMILESCc1ccc(C#CCN)cc1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H15FN2O/c1-12-7-8-13(4-3-9-19)10-16(12)17(21)20-15-6-2-5-14(18)11-15/h2,5-8,10-11H,9,19H2,1H3,(H,20,21)
InChIKeyLPEWGNUPARNUON-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.70
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

5-(3-aminoprop-1-ynyl)-N-(2-fluorophenyl)-2-methylbenzamide
CID 65310924
N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide
CID 60803778
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65311034
5-(3-aminoprop-1-ynyl)-2-methyl-N-(1,2-oxazol-4-yl)benzamide
CID 65309930
N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide
CID 82874678
5-bromo-N-(3-fluorophenyl)-2-methylbenzamide
CID 65306774
N-[4-(3-aminoprop-1-ynyl)phenyl]-2-methylbenzamide
CID 60803408
5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
5-(3-aminoprop-1-ynyl)-2-methyl-N-(3-methyl-1,2-oxazol-5-yl)benzamide
CID 65311305
3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide
CID 79046247
4,5-difluoro-N-(3-fluorophenyl)-2-methylbenzamide
CID 686471
5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)-2-methylbenzamide
CID 65310396

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide (CID 65310829) is 5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide is Cc1ccc(C#CCN)cc1C(=O)Nc1cccc(F)c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide?
The InChIKey is LPEWGNUPARNUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O/c1-12-7-8-13(4-3-9-19)10-16(12)17(21)20-15-6-2-5-14(18)11-15/h2,5-8,10-11H,9,19H2,1H3,(H,20,21).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide?
5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide has a molecular weight of 282.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide is sourced from PubChem (CID 65310829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).