4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one

C17H25NO2 — CID 116577947

IUPAC4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one
SMILESCC(C)C(CCN)CCC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H25NO2/c1-12(2)13(7-9-18)3-5-16(19)14-4-6-17-15(11-14)8-10-20-17/h4,6,11-13H,3,5,7-10,18H2,1-2H3
InChIKeyTZKNMOIUQVTXLX-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.21
Rot. Bonds7

About 4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one

4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one (PubChem CID 116577947) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one
PubChem CID116577947
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one
SMILESCC(C)C(CCN)CCC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H25NO2/c1-12(2)13(7-9-18)3-5-16(19)14-4-6-17-15(11-14)8-10-20-17/h4,6,11-13H,3,5,7-10,18H2,1-2H3
InChIKeyTZKNMOIUQVTXLX-UHFFFAOYSA-N
XLogP3.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-4-methylpentan-1-one
CID 43160511
1-(2,3-dihydro-1-benzofuran-5-yl)undecan-1-one
CID 102469747
N-(1-amino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 65191054
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanone
CID 79188551
4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one
CID 116577810
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981503
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
CID 70925454
1-(2,3-dihydro-1-benzofuran-5-yl)-3-ethylheptan-1-one
CID 114963747
N-(3-amino-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62667060
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 43338452
3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanal
CID 116821577
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 10352535

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one (CID 116577947) is 4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one is CC(C)C(CCN)CCC(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of 4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one?
The InChIKey is TZKNMOIUQVTXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12(2)13(7-9-18)3-5-16(19)14-4-6-17-15(11-14)8-10-20-17/h4,6,11-13H,3,5,7-10,18H2,1-2H3.
What are the key properties of 4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one?
4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one has a molecular weight of 275.39 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one is sourced from PubChem (CID 116577947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).