1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one

C16H22ClNO2 — CID 116558182

IUPAC1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one
SMILESCC(C)NCCCC(=O)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H22ClNO2/c1-11(2)18-6-3-4-15(19)10-13-9-14(17)8-12-5-7-20-16(12)13/h8-9,11,18H,3-7,10H2,1-2H3
InChIKeyBVCIJLUFBNDFSY-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.16
Rot. Bonds7

About 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one (PubChem CID 116558182) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one
PubChem CID116558182
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one
SMILESCC(C)NCCCC(=O)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H22ClNO2/c1-11(2)18-6-3-4-15(19)10-13-9-14(17)8-12-5-7-20-16(12)13/h8-9,11,18H,3-7,10H2,1-2H3
InChIKeyBVCIJLUFBNDFSY-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554886
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one
CID 115796413
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-(ethylamino)pentan-2-one
CID 116566712
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(ethylamino)propan-2-one
CID 116562535
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 114982869
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-thiophen-2-ylpentan-2-one
CID 105126597
6-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one
CID 116613481
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one
CID 103453608
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-chloro-2-methylphenyl)ethanone
CID 115796449
3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one
CID 116557022
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-pyrrolidin-2-ylpropan-2-one
CID 116560871

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one (CID 116558182) is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one is CC(C)NCCCC(=O)Cc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one?
The InChIKey is BVCIJLUFBNDFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11(2)18-6-3-4-15(19)10-13-9-14(17)8-12-5-7-20-16(12)13/h8-9,11,18H,3-7,10H2,1-2H3.
What are the key properties of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one?
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one has a molecular weight of 295.81 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one is sourced from PubChem (CID 116558182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).