2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide

C14H17FN2O — CID 60821035

IUPAC2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide
SMILESCCC(C)NC(=O)c1ccc(F)cc1C#CCN
InChIInChI=1S/C14H17FN2O/c1-3-10(2)17-14(18)13-7-6-12(15)9-11(13)5-4-8-16/h6-7,9-10H,3,8,16H2,1-2H3,(H,17,18)
InChIKeyXGWRRIGDFXBVDS-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.66
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide

2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide (PubChem CID 60821035) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide
PubChem CID60821035
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide
SMILESCCC(C)NC(=O)c1ccc(F)cc1C#CCN
InChIInChI=1S/C14H17FN2O/c1-3-10(2)17-14(18)13-7-6-12(15)9-11(13)5-4-8-16/h6-7,9-10H,3,8,16H2,1-2H3,(H,17,18)
InChIKeyXGWRRIGDFXBVDS-UHFFFAOYSA-N
XLogP1.66
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.66
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

2-(3-aminoprop-1-ynyl)-5-fluoro-N-pentan-2-ylbenzamide
CID 60821499
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1-thiophen-3-ylethyl)benzamide
CID 62842856
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[1-(furan-2-yl)ethyl]benzamide
CID 60821638
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentan-2-ylbenzamide
CID 60817366
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(1-methoxypropan-2-yl)benzamide
CID 54922265
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
CID 63958382
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)benzamide
CID 54922036
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(5-fluoro-2-pyridinyl)benzamide
CID 65480491
methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate
CID 60820642
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzamide
CID 60822238
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylbutan-2-yl)benzamide
CID 54921677
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-fluorobenzamide
CID 106098217

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide (CID 60821035) is 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide is CCC(C)NC(=O)c1ccc(F)cc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide?
The InChIKey is XGWRRIGDFXBVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-3-10(2)17-14(18)13-7-6-12(15)9-11(13)5-4-8-16/h6-7,9-10H,3,8,16H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide?
2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide has a molecular weight of 248.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide is sourced from PubChem (CID 60821035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).