1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one

C15H18ClNO2 — CID 114736347

IUPAC1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C15H18ClNO2/c1-10(2)17-7-3-4-13(18)15-9-11-8-12(16)5-6-14(11)19-15/h5-6,8-10,17H,3-4,7H2,1-2H3
InChIKeyHFODYNZELBTJRM-UHFFFAOYSA-N
MW279.77 g/mol
LogP4.05
Rot. Bonds6

About 1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one

1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one (PubChem CID 114736347) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one
PubChem CID114736347
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C15H18ClNO2/c1-10(2)17-7-3-4-13(18)15-9-11-8-12(16)5-6-14(11)19-15/h5-6,8-10,17H,3-4,7H2,1-2H3
InChIKeyHFODYNZELBTJRM-UHFFFAOYSA-N
XLogP4.05
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 54.05
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

4-amino-1-(5-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736251
1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
1-(5-chloro-1-benzofuran-2-yl)-3-(ethylamino)butan-1-one
CID 114736502
4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one
CID 114737094
1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 115573247
1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one
CID 105132223
4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one
CID 114736824
5-amino-1-(5-chloro-1-benzofuran-2-yl)-2-methylpentan-1-one
CID 114737402
3-amino-1-(5-chloro-1-benzofuran-2-yl)hexan-1-one
CID 114737318
5-amino-1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 114737355
2-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylpentan-1-one
CID 114736238
5-chloro-1-benzofuran-2-carboxylate
CID 6956015

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one (CID 114736347) is 1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for 1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for 1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one is CC(C)NCCCC(=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one?
The InChIKey is HFODYNZELBTJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-10(2)17-7-3-4-13(18)15-9-11-8-12(16)5-6-14(11)19-15/h5-6,8-10,17H,3-4,7H2,1-2H3.
What are the key properties of 1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one?
1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one has a molecular weight of 279.77 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 114736347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).