3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one

C15H20ClNO2 — CID 116557022

IUPAC3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one
SMILESCCCC(C)(N)C(=O)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C15H20ClNO2/c1-3-5-15(2,17)13(18)9-11-8-12(16)7-10-4-6-19-14(10)11/h7-8H,3-6,9,17H2,1-2H3
InChIKeyXGUJGBWKQAAUPP-UHFFFAOYSA-N
MW281.78 g/mol
LogP2.90
Rot. Bonds5

About 3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one

3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one (PubChem CID 116557022) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one
PubChem CID116557022
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one
SMILESCCCC(C)(N)C(=O)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C15H20ClNO2/c1-3-5-15(2,17)13(18)9-11-8-12(16)7-10-4-6-19-14(10)11/h7-8H,3-6,9,17H2,1-2H3
InChIKeyXGUJGBWKQAAUPP-UHFFFAOYSA-N
XLogP2.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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)-3-(ethylamino)propan-2-one
CID 116562535
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)-2,3,3-trimethylbutan-2-ol
CID 113403469
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one
CID 103453608
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 113381738
6-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one
CID 116613481
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)octan-2-amine
CID 105031486
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-en-1-ol
CID 102641806
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554886
1-(3-bromo-5-methylphenyl)-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796534
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one
CID 116558182

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one?
The IUPAC name of 3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one (CID 116557022) is 3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one.
What is the SMILES notation for 3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one?
The canonical SMILES for 3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one is CCCC(C)(N)C(=O)Cc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one?
The InChIKey is XGUJGBWKQAAUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-3-5-15(2,17)13(18)9-11-8-12(16)7-10-4-6-19-14(10)11/h7-8H,3-6,9,17H2,1-2H3.
What are the key properties of 3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one?
3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one has a molecular weight of 281.78 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one is sourced from PubChem (CID 116557022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).