(3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium

C13H19N2O3+ — CID 4119921

IUPAC(3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium
SMILESCC([NH2+]CCC(N)=O)C1COc2ccccc2O1
InChIInChI=1S/C13H18N2O3/c1-9(15-7-6-13(14)16)12-8-17-10-4-2-3-5-11(10)18-12/h2-5,9,12,15H,6-8H2,1H3,(H2,14,16)/p+1
InChIKeyFAIBDQNZDOPNDI-UHFFFAOYSA-O
MW251.31 g/mol
LogP-0.35
Rot. Bonds5

About (3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium

(3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium (PubChem CID 4119921) has the molecular formula C13H19N2O3+ and a molecular weight of 251.31 g/mol. Its IUPAC name is (3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium.

Molecular Properties

Compound Name(3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium
PubChem CID4119921
Molecular FormulaC13H19N2O3+
Molecular Weight251.31 g/mol
Exact Mass251.14
IUPAC Name(3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium
SMILESCC([NH2+]CCC(N)=O)C1COc2ccccc2O1
InChIInChI=1S/C13H18N2O3/c1-9(15-7-6-13(14)16)12-8-17-10-4-2-3-5-11(10)18-12/h2-5,9,12,15H,6-8H2,1H3,(H2,14,16)/p+1
InChIKeyFAIBDQNZDOPNDI-UHFFFAOYSA-O
XLogP-0.35
TPSA78.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

butyl-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium
CID 7076054
butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium
CID 7076056
[(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
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]acetamide
CID 3135715
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]decanediamide
CID 7564254
[(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)-3-methylbutan-1-ol
CID 65351243
(1R)-2-amino-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 22819017
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861815
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]ethanol
CID 12855736
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium?
The IUPAC name of (3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium (CID 4119921) is (3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium.
What is the SMILES notation for (3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium?
The canonical SMILES for (3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium is CC([NH2+]CCC(N)=O)C1COc2ccccc2O1.
What is the InChIKey of (3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium?
The InChIKey is FAIBDQNZDOPNDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N2O3/c1-9(15-7-6-13(14)16)12-8-17-10-4-2-3-5-11(10)18-12/h2-5,9,12,15H,6-8H2,1H3,(H2,14,16)/p+1.
What are the key properties of (3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium?
(3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium has a molecular weight of 251.31 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium is sourced from PubChem (CID 4119921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).