[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium

C13H20NO2+ — CID 7129415

IUPAC[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium
SMILESCC(C)[C@H]([NH3+])c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H19NO2/c1-9(2)13(14)10-4-5-11-12(8-10)16-7-3-6-15-11/h4-5,8-9,13H,3,6-7,14H2,1-2H3/p+1/t13-/m0/s1
InChIKeyDTYBGRRLUKEBOY-ZDUSSCGKSA-O
MW222.31 g/mol
LogP1.79
Rot. Bonds2

About [(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium

[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium (PubChem CID 7129415) has the molecular formula C13H20NO2+ and a molecular weight of 222.31 g/mol. Its IUPAC name is [(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium
PubChem CID7129415
Molecular FormulaC13H20NO2+
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium
SMILESCC(C)[C@H]([NH3+])c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H19NO2/c1-9(2)13(14)10-4-5-11-12(8-10)16-7-3-6-15-11/h4-5,8-9,13H,3,6-7,14H2,1-2H3/p+1/t13-/m0/s1
InChIKeyDTYBGRRLUKEBOY-ZDUSSCGKSA-O
XLogP1.79
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]azanium
CID 7047685
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal
CID 82083070
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 58689144
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61098077
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
CID 61048603
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentan-3-amine
CID 79298713
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
CID 116843838
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium?
The IUPAC name of [(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium (CID 7129415) is [(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium.
What is the SMILES notation for [(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium?
The canonical SMILES for [(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium is CC(C)[C@H]([NH3+])c1ccc2c(c1)OCCCO2.
What is the InChIKey of [(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium?
The InChIKey is DTYBGRRLUKEBOY-ZDUSSCGKSA-O. The full InChI is InChI=1S/C13H19NO2/c1-9(2)13(14)10-4-5-11-12(8-10)16-7-3-6-15-11/h4-5,8-9,13H,3,6-7,14H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of [(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium?
[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium has a molecular weight of 222.31 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium is sourced from PubChem (CID 7129415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).