1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine

C14H20BrNO3S — CID 105031668

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine
SMILESCC(C)(C(N)Cc1cc(Br)cc2c1OCC2)S(C)(=O)=O
InChIInChI=1S/C14H20BrNO3S/c1-14(2,20(3,17)18)12(16)8-10-7-11(15)6-9-4-5-19-13(9)10/h6-7,12H,4-5,8,16H2,1-3H3
InChIKeyZEFOMGMGHWEPQW-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.08
Rot. Bonds4

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine (PubChem CID 105031668) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine
PubChem CID105031668
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine
SMILESCC(C)(C(N)Cc1cc(Br)cc2c1OCC2)S(C)(=O)=O
InChIInChI=1S/C14H20BrNO3S/c1-14(2,20(3,17)18)12(16)8-10-7-11(15)6-9-4-5-19-13(9)10/h6-7,12H,4-5,8,16H2,1-3H3
InChIKeyZEFOMGMGHWEPQW-UHFFFAOYSA-N
XLogP2.08
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol
CID 115830884
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylbutan-2-amine
CID 113403543
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105178502
[1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-yl]hydrazine
CID 105332467
[1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4,5,5-trimethylhexan-2-yl]hydrazine
CID 105332536
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol
CID 103449362
ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate
CID 113403461
(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
CID 104702531
5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
CID 113403617
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(5-bromothiophen-3-yl)ethanamine
CID 105178517
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105178479
N-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 113403564

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine (CID 105031668) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine is CC(C)(C(N)Cc1cc(Br)cc2c1OCC2)S(C)(=O)=O.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine?
The InChIKey is ZEFOMGMGHWEPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-14(2,20(3,17)18)12(16)8-10-7-11(15)6-9-4-5-19-13(9)10/h6-7,12H,4-5,8,16H2,1-3H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine has a molecular weight of 362.29 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 105031668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).