3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine

C15H17NO2S — CID 82366230

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine
SMILESCCc1cc(-c2ccc3c(c2)OCCCO3)c(N)s1
InChIInChI=1S/C15H17NO2S/c1-2-11-9-12(15(16)19-11)10-4-5-13-14(8-10)18-7-3-6-17-13/h4-5,8-9H,2-3,6-7,16H2,1H3
InChIKeyIDDZONKIRFHBFP-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.72
Rot. Bonds2

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine (PubChem CID 82366230) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine
PubChem CID82366230
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine
SMILESCCc1cc(-c2ccc3c(c2)OCCCO3)c(N)s1
InChIInChI=1S/C15H17NO2S/c1-2-11-9-12(15(16)19-11)10-4-5-13-14(8-10)18-7-3-6-17-13/h4-5,8-9H,2-3,6-7,16H2,1H3
InChIKeyIDDZONKIRFHBFP-UHFFFAOYSA-N
XLogP3.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline
CID 81289628
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine
CID 82342225
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-1,2-oxazol-5-amine
CID 43670972
4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole
CID 146557698
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine
CID 116823432
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylaniline
CID 82766369
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride
CID 135905162
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid
CID 63798374
7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 58689144
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine (CID 82366230) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine is CCc1cc(-c2ccc3c(c2)OCCCO3)c(N)s1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine?
The InChIKey is IDDZONKIRFHBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-2-11-9-12(15(16)19-11)10-4-5-13-14(8-10)18-7-3-6-17-13/h4-5,8-9H,2-3,6-7,16H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine has a molecular weight of 275.37 g/mol, XLogP of 3.72, 2 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-yl)-5-ethylthiophen-2-amine is sourced from PubChem (CID 82366230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).