2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide

C16H22FN3O — CID 79697057

IUPAC2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)Cc1cc(F)cc(C#CCN)c1
InChIInChI=1S/C16H22FN3O/c1-4-20(12-16(21)19(2)3)11-14-8-13(6-5-7-18)9-15(17)10-14/h8-10H,4,7,11-12,18H2,1-3H3
InChIKeyREIPBJRXTIPGDN-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.05
Rot. Bonds5

About 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide

2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide (PubChem CID 79697057) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide
PubChem CID79697057
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)Cc1cc(F)cc(C#CCN)c1
InChIInChI=1S/C16H22FN3O/c1-4-20(12-16(21)19(2)3)11-14-8-13(6-5-7-18)9-15(17)10-14/h8-10H,4,7,11-12,18H2,1-3H3
InChIKeyREIPBJRXTIPGDN-UHFFFAOYSA-N
XLogP1.05
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide (CID 79697057) is 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide is CCN(CC(=O)N(C)C)Cc1cc(F)cc(C#CCN)c1.
What is the InChIKey of 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide?
The InChIKey is REIPBJRXTIPGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-4-20(12-16(21)19(2)3)11-14-8-13(6-5-7-18)9-15(17)10-14/h8-10H,4,7,11-12,18H2,1-3H3.
What are the key properties of 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide?
2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide has a molecular weight of 291.37 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 79697057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).