1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone

C14H16BrNO2 — CID 116598634

IUPAC1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
SMILESNC1(C(=O)Cc2cc(Br)cc3c2OCC3)CCC1
InChIInChI=1S/C14H16BrNO2/c15-11-6-9-2-5-18-13(9)10(7-11)8-12(17)14(16)3-1-4-14/h6-7H,1-5,8,16H2
InChIKeyWICYULSREJHXFB-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.38
Rot. Bonds3

About 1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone

1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone (PubChem CID 116598634) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone.

Molecular Properties

Compound Name1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
PubChem CID116598634
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
SMILESNC1(C(=O)Cc2cc(Br)cc3c2OCC3)CCC1
InChIInChI=1S/C14H16BrNO2/c15-11-6-9-2-5-18-13(9)10(7-11)8-12(17)14(16)3-1-4-14/h6-7H,1-5,8,16H2
InChIKeyWICYULSREJHXFB-UHFFFAOYSA-N
XLogP2.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone
CID 116748158
2-(6-bromo-3,4-dihydro-2H-chromen-8-yl)acetic acid
CID 83903491
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-cycloheptylpropan-2-one
CID 115796676
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796953
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one
CID 116594227
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one
CID 115796653
1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116582740
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine
CID 114535376
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one
CID 114221889
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
CID 116747601
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone
CID 115796884

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The IUPAC name of 1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone (CID 116598634) is 1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone.
What is the SMILES notation for 1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The canonical SMILES for 1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone is NC1(C(=O)Cc2cc(Br)cc3c2OCC3)CCC1.
What is the InChIKey of 1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The InChIKey is WICYULSREJHXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c15-11-6-9-2-5-18-13(9)10(7-11)8-12(17)14(16)3-1-4-14/h6-7H,1-5,8,16H2.
What are the key properties of 1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone has a molecular weight of 310.19 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone is sourced from PubChem (CID 116598634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).