2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium

C12H15N2O2+ — CID 7335860

IUPAC2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium
SMILESN#CCC[NH2+]C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C12H14N2O2/c13-6-3-7-14-8-10-9-15-11-4-1-2-5-12(11)16-10/h1-2,4-5,10,14H,3,7-9H2/p+1/t10-/m1/s1
InChIKeyHDZVEVLDKLYESK-SNVBAGLBSA-O
MW219.26 g/mol
LogP0.30
Rot. Bonds4

About 2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium

2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium (PubChem CID 7335860) has the molecular formula C12H15N2O2+ and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium.

Molecular Properties

Compound Name2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium
PubChem CID7335860
Molecular FormulaC12H15N2O2+
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium
SMILESN#CCC[NH2+]C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C12H14N2O2/c13-6-3-7-14-8-10-9-15-11-4-1-2-5-12(11)16-10/h1-2,4-5,10,14H,3,7-9H2/p+1/t10-/m1/s1
InChIKeyHDZVEVLDKLYESK-SNVBAGLBSA-O
XLogP0.30
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium
CID 7101122
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
2,3-dihydro-1,4-benzodioxine-3-carbonitrile
CID 2735839
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]azanium
CID 8024789
3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine
CID 70485741
3-(2-azidoethyl)-2,3-dihydro-1,4-benzodioxine
CID 150386089
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile
CID 43182118
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride
CID 98488242
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetate
CID 7304761

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium?
The IUPAC name of 2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium (CID 7335860) is 2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium.
What is the SMILES notation for 2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium?
The canonical SMILES for 2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium is N#CCC[NH2+]C[C@@H]1COc2ccccc2O1.
What is the InChIKey of 2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium?
The InChIKey is HDZVEVLDKLYESK-SNVBAGLBSA-O. The full InChI is InChI=1S/C12H14N2O2/c13-6-3-7-14-8-10-9-15-11-4-1-2-5-12(11)16-10/h1-2,4-5,10,14H,3,7-9H2/p+1/t10-/m1/s1.
What are the key properties of 2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium?
2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium has a molecular weight of 219.26 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium is sourced from PubChem (CID 7335860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).