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

C14H20BrNO3S — CID 115763927

IUPACN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylsulfinylpropan-1-amine
SMILESCC(CNCc1cc(Br)c2c(c1)OCCCO2)S(C)=O
InChIInChI=1S/C14H20BrNO3S/c1-10(20(2)17)8-16-9-11-6-12(15)14-13(7-11)18-4-3-5-19-14/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyMKYXRPTUNQZPSV-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.47
Rot. Bonds5

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

N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylsulfinylpropan-1-amine (PubChem CID 115763927) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylsulfinylpropan-1-amine
PubChem CID115763927
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylsulfinylpropan-1-amine
SMILESCC(CNCc1cc(Br)c2c(c1)OCCCO2)S(C)=O
InChIInChI=1S/C14H20BrNO3S/c1-10(20(2)17)8-16-9-11-6-12(15)14-13(7-11)18-4-3-5-19-14/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyMKYXRPTUNQZPSV-UHFFFAOYSA-N
XLogP2.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine
CID 115697654
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-phenylmethanamine
CID 43143987
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115595693
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-1-ol
CID 43499454
N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide
CID 43326850
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460388
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639685
3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
CID 43326860
2-methyl-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propan-1-amine
CID 58080517

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylsulfinylpropan-1-amine (CID 115763927) is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylsulfinylpropan-1-amine is CC(CNCc1cc(Br)c2c(c1)OCCCO2)S(C)=O.
What is the InChIKey of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylsulfinylpropan-1-amine?
The InChIKey is MKYXRPTUNQZPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-10(20(2)17)8-16-9-11-6-12(15)14-13(7-11)18-4-3-5-19-14/h6-7,10,16H,3-5,8-9H2,1-2H3.
What are the key properties of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylsulfinylpropan-1-amine?
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylsulfinylpropan-1-amine has a molecular weight of 362.29 g/mol, XLogP of 2.47, 5 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]-2-methylsulfinylpropan-1-amine is sourced from PubChem (CID 115763927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).