1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine

C14H20BrNOS — CID 105178541

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine
SMILESCNC(CCSC)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H20BrNOS/c1-16-13(4-6-18-2)9-11-8-12(15)7-10-3-5-17-14(10)11/h7-8,13,16H,3-6,9H2,1-2H3
InChIKeyXCJWGYABPRTBBO-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.27
Rot. Bonds6

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine (PubChem CID 105178541) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine
PubChem CID105178541
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine
SMILESCNC(CCSC)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H20BrNOS/c1-16-13(4-6-18-2)9-11-8-12(15)7-10-3-5-17-14(10)11/h7-8,13,16H,3-6,9H2,1-2H3
InChIKeyXCJWGYABPRTBBO-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-2-amine
CID 105031744
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105178479
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 104755557
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-propan-2-yloxy-N-propylpropan-2-amine
CID 105178562
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethylpent-4-en-2-amine
CID 116660829
[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)pent-4-en-2-ylhydrazine
CID 105269841
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
CID 105031757
5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
CID 113403617
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-methyl-4-methylsulfanylbutan-2-one
CID 114221889
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113449648

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine (CID 105178541) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine is CNC(CCSC)Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine?
The InChIKey is XCJWGYABPRTBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-16-13(4-6-18-2)9-11-8-12(15)7-10-3-5-17-14(10)11/h7-8,13,16H,3-6,9H2,1-2H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine has a molecular weight of 330.29 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 105178541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).