2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide

C16H21FN2O2 — CID 107688451

IUPAC2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C16H21FN2O2/c1-5-8-18-15(20)11-21-14-7-6-12(9-13(14)17)10-19-16(2,3)4/h1,6-7,9,19H,8,10-11H2,2-4H3,(H,18,20)
InChIKeyRNMJOSSQLXRVMZ-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.84
Rot. Bonds6

About 2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide

2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide (PubChem CID 107688451) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide
PubChem CID107688451
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C16H21FN2O2/c1-5-8-18-15(20)11-21-14-7-6-12(9-13(14)17)10-19-16(2,3)4/h1,6-7,9,19H,8,10-11H2,2-4H3,(H,18,20)
InChIKeyRNMJOSSQLXRVMZ-UHFFFAOYSA-N
XLogP1.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-fluorophenoxy)-N-prop-2-ynylacetamide
CID 8808257
N-[[4-[(Z)-2,3-dichloroprop-2-enoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 107688427
2-[5-(ethylaminomethyl)-2-methoxyphenoxy]-N-prop-2-ynylacetamide
CID 60882636
N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide
CID 107687312
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-N-ethylacetamide
CID 63056680
2-(2-bromo-4-fluorophenoxy)-N-prop-2-ynylacetamide
CID 18109952
3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 107688661
2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-N-prop-2-ynylacetamide
CID 79891340
2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 60882437
N-tert-butyl-2-[4-[(cyclopropylamino)methyl]-2-fluorophenoxy]acetamide
CID 107687996
4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2-methylbutan-2-ol
CID 107688569
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
CID 107698541

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide (CID 107688451) is 2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1ccc(CNC(C)(C)C)cc1F.
What is the InChIKey of 2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide?
The InChIKey is RNMJOSSQLXRVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-5-8-18-15(20)11-21-14-7-6-12(9-13(14)17)10-19-16(2,3)4/h1,6-7,9,19H,8,10-11H2,2-4H3,(H,18,20).
What are the key properties of 2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide?
2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide has a molecular weight of 292.35 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 107688451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).