3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine

C16H25NO2S — CID 115480048

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
SMILESCC(CNC(C)C)CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO2S/c1-12(2)17-10-13(3)11-20-14-5-6-15-16(9-14)19-8-4-7-18-15/h5-6,9,12-13,17H,4,7-8,10-11H2,1-3H3
InChIKeyXLRPXEDYBZVCBT-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.57
Rot. Bonds6

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine (PubChem CID 115480048) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
PubChem CID115480048
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
SMILESCC(CNC(C)C)CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO2S/c1-12(2)17-10-13(3)11-20-14-5-6-15-16(9-14)19-8-4-7-18-15/h5-6,9,12-13,17H,4,7-8,10-11H2,1-3H3
InChIKeyXLRPXEDYBZVCBT-UHFFFAOYSA-N
XLogP3.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine with MolForge

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethyl-3-methylpentan-2-amine
CID 115480435
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylpentan-2-amine
CID 115480401
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid
CID 115480122
2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol
CID 115480496
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide
CID 115480134
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine
CID 115479005
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol
CID 115480492
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine
CID 115480183
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 112778503
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 115479483

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine (CID 115480048) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine is CC(CNC(C)C)CSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine?
The InChIKey is XLRPXEDYBZVCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-12(2)17-10-13(3)11-20-14-5-6-15-16(9-14)19-8-4-7-18-15/h5-6,9,12-13,17H,4,7-8,10-11H2,1-3H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine has a molecular weight of 295.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 115480048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).