N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine

C15H22BrNO3S — CID 115697654

IUPACN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C15H22BrNO3S/c1-11(4-7-21(2)18)17-10-12-8-13(16)15-14(9-12)19-5-3-6-20-15/h8-9,11,17H,3-7,10H2,1-2H3
InChIKeySFFBPZYNLWFZEV-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.86
Rot. Bonds6

About N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine

N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine (PubChem CID 115697654) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine.

Molecular Properties

Compound NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine
PubChem CID115697654
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C15H22BrNO3S/c1-11(4-7-21(2)18)17-10-12-8-13(16)15-14(9-12)19-5-3-6-20-15/h8-9,11,17H,3-7,10H2,1-2H3
InChIKeySFFBPZYNLWFZEV-UHFFFAOYSA-N
XLogP2.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine with MolForge

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Related Compounds

2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-1-ol
CID 43499454
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639685
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine
CID 115660409
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylsulfinylpropan-1-amine
CID 115763927
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methoxypropan-2-amine
CID 43143903
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide
CID 115676613
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 54959722
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol
CID 103700854
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine?
The IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine (CID 115697654) is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine.
What is the SMILES notation for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine?
The canonical SMILES for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine is CC(CCS(C)=O)NCc1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine?
The InChIKey is SFFBPZYNLWFZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-11(4-7-21(2)18)17-10-12-8-13(16)15-14(9-12)19-5-3-6-20-15/h8-9,11,17H,3-7,10H2,1-2H3.
What are the key properties of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine?
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine has a molecular weight of 376.32 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine is sourced from PubChem (CID 115697654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).