3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one

C16H21NO2 — CID 114737419

IUPAC3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one
SMILESCC(C)(C)CC(N)CC(=O)c1cc2ccccc2o1
InChIInChI=1S/C16H21NO2/c1-16(2,3)10-12(17)9-13(18)15-8-11-6-4-5-7-14(11)19-15/h4-8,12H,9-10,17H2,1-3H3
InChIKeyGNFJKYJXZAJWIS-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.77
Rot. Bonds4

About 3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one

3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one (PubChem CID 114737419) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one
PubChem CID114737419
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one
SMILESCC(C)(C)CC(N)CC(=O)c1cc2ccccc2o1
InChIInChI=1S/C16H21NO2/c1-16(2,3)10-12(17)9-13(18)15-8-11-6-4-5-7-14(11)19-15/h4-8,12H,9-10,17H2,1-3H3
InChIKeyGNFJKYJXZAJWIS-UHFFFAOYSA-N
XLogP3.77
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one
CID 115807008
1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one
CID 114725277
3-amino-5,5-dimethyl-1-naphthalen-2-ylhexan-1-one
CID 116614651
1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one
CID 114200671
1-(1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 13148492
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808081
1-(1-benzofuran-2-yl)-2-(methylamino)ethanone;ethane
CID 171632781
1-(1-benzofuran-2-yl)pentane-1,3-dione
CID 28896262
1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone
CID 64636555
2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one
CID 114737293

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one?
The IUPAC name of 3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one (CID 114737419) is 3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one is CC(C)(C)CC(N)CC(=O)c1cc2ccccc2o1.
What is the InChIKey of 3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one?
The InChIKey is GNFJKYJXZAJWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2,3)10-12(17)9-13(18)15-8-11-6-4-5-7-14(11)19-15/h4-8,12H,9-10,17H2,1-3H3.
What are the key properties of 3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one?
3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one has a molecular weight of 259.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 114737419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).