1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine

C15H20BrNO2S — CID 107266922

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
SMILESCSC1(CNCc2cc(Br)c3c(c2)OCCO3)CCC1
InChIInChI=1S/C15H20BrNO2S/c1-20-15(3-2-4-15)10-17-9-11-7-12(16)14-13(8-11)18-5-6-19-14/h7-8,17H,2-6,9-10H2,1H3
InChIKeyUXKJPCVTCBXDIG-UHFFFAOYSA-N
MW358.30 g/mol
LogP3.60
Rot. Bonds5

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine (PubChem CID 107266922) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
PubChem CID107266922
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
SMILESCSC1(CNCc2cc(Br)c3c(c2)OCCO3)CCC1
InChIInChI=1S/C15H20BrNO2S/c1-20-15(3-2-4-15)10-17-9-11-7-12(16)14-13(8-11)18-5-6-19-14/h7-8,17H,2-6,9-10H2,1H3
InChIKeyUXKJPCVTCBXDIG-UHFFFAOYSA-N
XLogP3.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine with MolForge

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Related Compounds

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine
CID 103838588
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720789
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-phenylmethanamine
CID 43143987
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine
CID 116643234
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634716
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115595693
[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol
CID 115733349

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine (CID 107266922) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine is CSC1(CNCc2cc(Br)c3c(c2)OCCO3)CCC1.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine?
The InChIKey is UXKJPCVTCBXDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2S/c1-20-15(3-2-4-15)10-17-9-11-7-12(16)14-13(8-11)18-5-6-19-14/h7-8,17H,2-6,9-10H2,1H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine has a molecular weight of 358.30 g/mol, XLogP of 3.60, 5 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-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine is sourced from PubChem (CID 107266922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).