3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine

C16H22FNO — CID 114735623

IUPAC3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(C)C(C)c1cc2cc(F)ccc2o1
InChIInChI=1S/C16H22FNO/c1-10(2)18-9-11(3)12(4)16-8-13-7-14(17)5-6-15(13)19-16/h5-8,10-12,18H,9H2,1-4H3
InChIKeyPPSAJJALJJWPCW-UHFFFAOYSA-N
MW263.36 g/mol
LogP4.31
Rot. Bonds5

About 3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine

3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine (PubChem CID 114735623) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine
PubChem CID114735623
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(C)C(C)c1cc2cc(F)ccc2o1
InChIInChI=1S/C16H22FNO/c1-10(2)18-9-11(3)12(4)16-8-13-7-14(17)5-6-15(13)19-16/h5-8,10-12,18H,9H2,1-4H3
InChIKeyPPSAJJALJJWPCW-UHFFFAOYSA-N
XLogP4.31
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine
CID 65438994
3-(5-fluoro-1-benzofuran-2-yl)-N-(2-methoxyethyl)butan-2-amine
CID 114732971
3-(5-chloro-1-benzofuran-2-yl)-N,2-dimethylbutan-1-amine
CID 114735605
1-(5-fluoro-1-benzofuran-2-yl)propylhydrazine
CID 105201183
2-methyl-3-(5-methyl-1-benzofuran-2-yl)-N-(2-methylpropyl)butan-1-amine
CID 114735641
[1-(5-fluoro-1-benzofuran-2-yl)-2-propylpentyl]hydrazine
CID 105338630
1-(5-fluoro-1-benzofuran-2-yl)-4-methyl-N-propylpentan-1-amine
CID 114728136
1-(5-fluoro-1-benzofuran-2-yl)-N,3-dimethylpentan-1-amine
CID 105046111
2-ethyl-1-(5-fluoro-1-benzofuran-2-yl)butan-1-amine
CID 105046223
1-(5-fluoro-1-benzofuran-2-yl)-2-methoxyethanamine
CID 114728098
1-(5-fluoro-1-benzofuran-2-yl)-2,3-dimethylbutan-1-ol
CID 115836618
3-(5-fluoro-1-benzofuran-2-yl)-N-propylbutan-1-amine
CID 114735578

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine (CID 114735623) is 3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine is CC(C)NCC(C)C(C)c1cc2cc(F)ccc2o1.
What is the InChIKey of 3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine?
The InChIKey is PPSAJJALJJWPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-10(2)18-9-11(3)12(4)16-8-13-7-14(17)5-6-15(13)19-16/h5-8,10-12,18H,9H2,1-4H3.
What are the key properties of 3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine?
3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine has a molecular weight of 263.36 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 114735623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).