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

C15H23NO2S — CID 115480183

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine
SMILESCCCNCC(C)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23NO2S/c1-3-7-16-11-12(2)19-13-5-6-14-15(10-13)18-9-4-8-17-14/h5-6,10,12,16H,3-4,7-9,11H2,1-2H3
InChIKeyVQEOHSNSOQLRFI-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.33
Rot. Bonds6

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine (PubChem CID 115480183) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine
PubChem CID115480183
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine
SMILESCCCNCC(C)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23NO2S/c1-3-7-16-11-12(2)19-13-5-6-14-15(10-13)18-9-4-8-17-14/h5-6,10,12,16H,3-4,7-9,11H2,1-2H3
InChIKeyVQEOHSNSOQLRFI-UHFFFAOYSA-N
XLogP3.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.33
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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide
CID 55212524
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile
CID 113318553
1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol
CID 115480515
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid
CID 62212726
7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 112778503
2-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine
CID 62584456
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 115480048
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-(propylamino)propanoic acid
CID 115480122
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide
CID 115480134
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate
CID 79356502

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine (CID 115480183) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine is CCCNCC(C)Sc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine?
The InChIKey is VQEOHSNSOQLRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-7-16-11-12(2)19-13-5-6-14-15(10-13)18-9-4-8-17-14/h5-6,10,12,16H,3-4,7-9,11H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine has a molecular weight of 281.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine is sourced from PubChem (CID 115480183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).