3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide

C17H15FN2O — CID 79046247

IUPAC3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide
SMILESCc1cc(F)cc(NC(=O)c2cccc(C#CCN)c2)c1
InChIInChI=1S/C17H15FN2O/c1-12-8-15(18)11-16(9-12)20-17(21)14-6-2-4-13(10-14)5-3-7-19/h2,4,6,8-11H,7,19H2,1H3,(H,20,21)
InChIKeyTYHOLUCJNKKGDC-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.70
Rot. Bonds2

About 3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide

3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide (PubChem CID 79046247) has the molecular formula C17H15FN2O and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide
PubChem CID79046247
Molecular FormulaC17H15FN2O
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide
SMILESCc1cc(F)cc(NC(=O)c2cccc(C#CCN)c2)c1
InChIInChI=1S/C17H15FN2O/c1-12-8-15(18)11-16(9-12)20-17(21)14-6-2-4-13(10-14)5-3-7-19/h2,4,6,8-11H,7,19H2,1H3,(H,20,21)
InChIKeyTYHOLUCJNKKGDC-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

3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 60821177
3-(3-aminoprop-1-ynyl)-N-(2-chloro-5-methylphenyl)benzamide
CID 107629755
3-(3-aminoprop-1-ynyl)-N-(5-methyl-2-pyridinyl)benzamide
CID 60821779
3-(3-aminoprop-1-ynyl)-N-(3-chloro-2-methylphenyl)benzamide
CID 60820716
3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 60822281
5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide
CID 65310829
3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide
CID 60821048
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide
CID 63211851
N-(3-amino-5-fluorophenyl)-3-methylbenzamide
CID 107334074
3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide
CID 106331050
N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methoxybenzamide
CID 60803244
3-(3-aminoprop-1-ynyl)-N-cyclopropylbenzamide
CID 60821167

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide (CID 79046247) is 3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide is Cc1cc(F)cc(NC(=O)c2cccc(C#CCN)c2)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide?
The InChIKey is TYHOLUCJNKKGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O/c1-12-8-15(18)11-16(9-12)20-17(21)14-6-2-4-13(10-14)5-3-7-19/h2,4,6,8-11H,7,19H2,1H3,(H,20,21).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide?
3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide 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 3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide is sourced from PubChem (CID 79046247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).