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

C14H20BrNO2S — CID 115639685

IUPACN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)NCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H20BrNO2S/c1-10(9-19-2)16-8-11-6-12(15)14-13(7-11)17-4-3-5-18-14/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyLIBNVOMNVOZJER-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.45
Rot. Bonds5

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

N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine (PubChem CID 115639685) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine.

Molecular Properties

Compound NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine
PubChem CID115639685
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)NCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H20BrNO2S/c1-10(9-19-2)16-8-11-6-12(15)14-13(7-11)17-4-3-5-18-14/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyLIBNVOMNVOZJER-UHFFFAOYSA-N
XLogP3.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-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]-4-ethylsulfanylbutan-2-amine
CID 115660409
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine
CID 115697654
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methoxypropan-2-amine
CID 43143903
(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
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide
CID 115676613
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
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]-N',N'-dimethylethane-1,2-diamine
CID 43143969
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol
CID 103700854

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine?
The IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine (CID 115639685) is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine.
What is the SMILES notation for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine?
The canonical SMILES for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine is CSCC(C)NCc1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine?
The InChIKey is LIBNVOMNVOZJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-10(9-19-2)16-8-11-6-12(15)14-13(7-11)17-4-3-5-18-14/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]-1-methylsulfanylpropan-2-amine?
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine has a molecular weight of 346.29 g/mol, XLogP of 3.45, 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]-1-methylsulfanylpropan-2-amine is sourced from PubChem (CID 115639685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).