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

C16H24BrNO2S — CID 115660409

IUPACN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C16H24BrNO2S/c1-3-21-8-5-12(2)18-11-13-9-14(17)16-15(10-13)19-6-4-7-20-16/h9-10,12,18H,3-8,11H2,1-2H3
InChIKeyLVOAHWGEDHGTRV-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.23
Rot. Bonds7

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

N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine (PubChem CID 115660409) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine
PubChem CID115660409
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C16H24BrNO2S/c1-3-21-8-5-12(2)18-11-13-9-14(17)16-15(10-13)19-6-4-7-20-16/h9-10,12,18H,3-8,11H2,1-2H3
InChIKeyLVOAHWGEDHGTRV-UHFFFAOYSA-N
XLogP4.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639685
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-methylsulfinylbutan-2-amine
CID 115697654
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine
CID 115660394
(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]ethanamine
CID 43143973
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methoxypropan-2-amine
CID 43143903
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide
CID 115676613
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol
CID 103700854
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylbutan-2-amine
CID 43326811

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine?
The IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine (CID 115660409) is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine?
The canonical SMILES for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine is CCSCCC(C)NCc1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine?
The InChIKey is LVOAHWGEDHGTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-3-21-8-5-12(2)18-11-13-9-14(17)16-15(10-13)19-6-4-7-20-16/h9-10,12,18H,3-8,11H2,1-2H3.
What are the key properties of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine?
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine has a molecular weight of 374.34 g/mol, XLogP of 4.23, 7 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-ethylsulfanylbutan-2-amine is sourced from PubChem (CID 115660409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).