butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium

C14H22NO2+ — CID 7076056

IUPACbutyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium
SMILESCCCC[NH2+][C@H](C)[C@H]1COc2ccccc2O1
InChIInChI=1S/C14H21NO2/c1-3-4-9-15-11(2)14-10-16-12-7-5-6-8-13(12)17-14/h5-8,11,14-15H,3-4,9-10H2,1-2H3/p+1/t11-,14-/m1/s1
InChIKeyXFPBCCYIVGJTOP-BXUZGUMPSA-O
MW236.33 g/mol
LogP1.58
Rot. Bonds5

About butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium

butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium (PubChem CID 7076056) has the molecular formula C14H22NO2+ and a molecular weight of 236.33 g/mol. Its IUPAC name is butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium.

Molecular Properties

Compound Namebutyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium
PubChem CID7076056
Molecular FormulaC14H22NO2+
Molecular Weight236.33 g/mol
Exact Mass236.16
IUPAC Namebutyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium
SMILESCCCC[NH2+][C@H](C)[C@H]1COc2ccccc2O1
InChIInChI=1S/C14H21NO2/c1-3-4-9-15-11(2)14-10-16-12-7-5-6-8-13(12)17-14/h5-8,11,14-15H,3-4,9-10H2,1-2H3/p+1/t11-,14-/m1/s1
InChIKeyXFPBCCYIVGJTOP-BXUZGUMPSA-O
XLogP1.58
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium with MolForge

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Related Compounds

butyl-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium
CID 7076054
(3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium
CID 4119921
[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium
CID 7302162
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methylpentan-1-ol
CID 114013464
[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium
CID 6935948
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylbutan-1-amine
CID 65352769
(1R)-2-(butylamino)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 125480076
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol
CID 65351243
[1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methylpentyl]hydrazine
CID 107895095
[1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methylbutyl]hydrazine
CID 105230267

Frequently Asked Questions

What is the IUPAC name of butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium?
The IUPAC name of butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium (CID 7076056) is butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium.
What is the SMILES notation for butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium?
The canonical SMILES for butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium is CCCC[NH2+][C@H](C)[C@H]1COc2ccccc2O1.
What is the InChIKey of butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium?
The InChIKey is XFPBCCYIVGJTOP-BXUZGUMPSA-O. The full InChI is InChI=1S/C14H21NO2/c1-3-4-9-15-11(2)14-10-16-12-7-5-6-8-13(12)17-14/h5-8,11,14-15H,3-4,9-10H2,1-2H3/p+1/t11-,14-/m1/s1.
What are the key properties of butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium?
butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium has a molecular weight of 236.33 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium is sourced from PubChem (CID 7076056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).