1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one

C17H23NO2 — CID 116557379

IUPAC1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
SMILESNC1CCC(C(=O)CCc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C17H23NO2/c18-15-5-3-13(4-6-15)16(19)7-1-12-2-8-17-14(11-12)9-10-20-17/h2,8,11,13,15H,1,3-7,9-10,18H2
InChIKeyGBUBRHWEKBZJSD-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.64
Rot. Bonds4

About 1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one

1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one (PubChem CID 116557379) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
PubChem CID116557379
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
SMILESNC1CCC(C(=O)CCc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C17H23NO2/c18-15-5-3-13(4-6-15)16(19)7-1-12-2-8-17-14(11-12)9-10-20-17/h2,8,11,13,15H,1,3-7,9-10,18H2
InChIKeyGBUBRHWEKBZJSD-UHFFFAOYSA-N
XLogP2.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171948792
1-(4-aminopiperidin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one
CID 116593300
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 171948795
1-cyclohexyl-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one
CID 114974294
4-(2,3-dihydro-1-benzofuran-5-yl)-1-piperidin-4-ylbutan-2-one
CID 116559956
3-(2,3-dihydro-1-benzofuran-5-yl)-N,N-diphenylpropanamide
CID 154932181
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)pentan-3-one
CID 116551761
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(dimethylamino)-4-methylpentan-3-one
CID 79047128
4-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-ethoxycyclobutyl)butan-2-one
CID 103167866
1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one
CID 103455479
5-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropentan-3-one
CID 65446247
6-amino-1-(2,3-dihydro-1-benzofuran-5-yl)heptan-3-one
CID 116571723

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
The IUPAC name of 1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one (CID 116557379) is 1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one.
What is the SMILES notation for 1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
The canonical SMILES for 1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one is NC1CCC(C(=O)CCc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
The InChIKey is GBUBRHWEKBZJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c18-15-5-3-13(4-6-15)16(19)7-1-12-2-8-17-14(11-12)9-10-20-17/h2,8,11,13,15H,1,3-7,9-10,18H2.
What are the key properties of 1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one is sourced from PubChem (CID 116557379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).