1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol

C15H20BrNO2S — CID 103921443

IUPAC1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNC(C)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C15H20BrNO2S/c1-10(17-8-15(2,18)9-20-3)14-7-11-6-12(16)4-5-13(11)19-14/h4-7,10,17-18H,8-9H2,1-3H3
InChIKeyZQYSOXFHGIOTJS-UHFFFAOYSA-N
MW358.30 g/mol
LogP3.96
Rot. Bonds6

About 1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol

1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 103921443) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is 1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID103921443
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Name1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNC(C)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C15H20BrNO2S/c1-10(17-8-15(2,18)9-20-3)14-7-11-6-12(16)4-5-13(11)19-14/h4-7,10,17-18H,8-9H2,1-3H3
InChIKeyZQYSOXFHGIOTJS-UHFFFAOYSA-N
XLogP3.96
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methylpropan-1-ol
CID 65036942
2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine
CID 113464991
1-(5-bromo-1-benzofuran-2-yl)ethanol
CID 11276522
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine
CID 79538274
1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62055857
1-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43104320
1-(5-bromo-1-benzofuran-2-yl)-N-(cyclohexylmethyl)ethanamine
CID 43371437
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3-ethenoxypropan-1-amine
CID 43207318
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylpentan-2-amine
CID 43371885
(3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol
CID 99820700
1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 103717064
4-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]phenol
CID 43742780

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol (CID 103921443) is 1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol is CSCC(C)(O)CNC(C)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is ZQYSOXFHGIOTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2S/c1-10(17-8-15(2,18)9-20-3)14-7-11-6-12(16)4-5-13(11)19-14/h4-7,10,17-18H,8-9H2,1-3H3.
What are the key properties of 1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 358.30 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 103921443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).