[(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium

C19H22NO4+ — CID 7195788

IUPAC[(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium
SMILES[NH3+][C@@H](CCc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21NO4/c20-15(14-3-6-17-19(12-14)24-10-8-22-17)4-1-13-2-5-16-18(11-13)23-9-7-21-16/h2-3,5-6,11-12,15H,1,4,7-10,20H2/p+1/t15-/m0/s1
InChIKeyVGGVOADZWZVTTN-HNNXBMFYSA-O
MW328.39 g/mol
LogP2.14
Rot. Bonds4

About [(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium

[(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium (PubChem CID 7195788) has the molecular formula C19H22NO4+ and a molecular weight of 328.39 g/mol. Its IUPAC name is [(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium.

Molecular Properties

Compound Name[(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium
PubChem CID7195788
Molecular FormulaC19H22NO4+
Molecular Weight328.39 g/mol
Exact Mass328.15
IUPAC Name[(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium
SMILES[NH3+][C@@H](CCc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21NO4/c20-15(14-3-6-17-19(12-14)24-10-8-22-17)4-1-13-2-5-16-18(11-13)23-9-7-21-16/h2-3,5-6,11-12,15H,1,4,7-10,20H2/p+1/t15-/m0/s1
InChIKeyVGGVOADZWZVTTN-HNNXBMFYSA-O
XLogP2.14
TPSA64.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]azanium
CID 6934705
[(1R)-3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium
CID 6934712
[(1S)-3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium
CID 6934710
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]azanium
CID 7047685
6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 117043729
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpropan-1-ol
CID 64513516
7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 64508886
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine
CID 171226610
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium?
The IUPAC name of [(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium (CID 7195788) is [(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium.
What is the SMILES notation for [(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium?
The canonical SMILES for [(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium is [NH3+][C@@H](CCc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2.
What is the InChIKey of [(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium?
The InChIKey is VGGVOADZWZVTTN-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H21NO4/c20-15(14-3-6-17-19(12-14)24-10-8-22-17)4-1-13-2-5-16-18(11-13)23-9-7-21-16/h2-3,5-6,11-12,15H,1,4,7-10,20H2/p+1/t15-/m0/s1.
What are the key properties of [(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium?
[(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium has a molecular weight of 328.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium is sourced from PubChem (CID 7195788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).