2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide

C16H21FN2O2 — CID 115955257

IUPAC2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1c(F)cccc1CNCC(C)C
InChIInChI=1S/C16H21FN2O2/c1-4-8-19-15(20)11-21-16-13(6-5-7-14(16)17)10-18-9-12(2)3/h1,5-7,12,18H,8-11H2,2-3H3,(H,19,20)
InChIKeyXWKNNEJZDCTWGC-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.70
Rot. Bonds8

About 2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide

2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide (PubChem CID 115955257) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide
PubChem CID115955257
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1c(F)cccc1CNCC(C)C
InChIInChI=1S/C16H21FN2O2/c1-4-8-19-15(20)11-21-16-13(6-5-7-14(16)17)10-18-9-12(2)3/h1,5-7,12,18H,8-11H2,2-3H3,(H,19,20)
InChIKeyXWKNNEJZDCTWGC-UHFFFAOYSA-N
XLogP1.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.70
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-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 112610813
2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-methylpropyl)acetamide
CID 115955069
3-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 115955331
N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide
CID 115953401
2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 115954513
N-(cyanomethyl)-2-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]acetamide
CID 115955367
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide
CID 112610545
1,1,1-trifluoro-3-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 115955288
2-[2-(ethylaminomethyl)-6-fluorophenoxy]-N-methylacetamide
CID 112609657
3-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 112610784
2-[2-methyl-6-(methylaminomethyl)phenoxy]-N-prop-2-ynylacetamide
CID 112608234
N-[[3-fluoro-2-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 112610806

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide (CID 115955257) is 2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1c(F)cccc1CNCC(C)C.
What is the InChIKey of 2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide?
The InChIKey is XWKNNEJZDCTWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-4-8-19-15(20)11-21-16-13(6-5-7-14(16)17)10-18-9-12(2)3/h1,5-7,12,18H,8-11H2,2-3H3,(H,19,20).
What are the key properties of 2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide?
2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide has a molecular weight of 292.35 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 115955257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).