2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide

C11H16BrN3O4 — CID 51131593

IUPAC2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide
SMILESBr.NC(N)=NCC(O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C11H15N3O4.BrH/c12-11(13)14-4-7(15)5-16-8-1-2-9-10(3-8)18-6-17-9;/h1-3,7,15H,4-6H2,(H4,12,13,14);1H
InChIKeyLNQVSRXJKHQYIV-UHFFFAOYSA-N
MW334.17 g/mol
LogP0.01
Rot. Bonds5

About 2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide

2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide (PubChem CID 51131593) has the molecular formula C11H16BrN3O4 and a molecular weight of 334.17 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide
PubChem CID51131593
Molecular FormulaC11H16BrN3O4
Molecular Weight334.17 g/mol
Exact Mass333.03
IUPAC Name2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide
SMILESBr.NC(N)=NCC(O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C11H15N3O4.BrH/c12-11(13)14-4-7(15)5-16-8-1-2-9-10(3-8)18-6-17-9;/h1-3,7,15H,4-6H2,(H4,12,13,14);1H
InChIKeyLNQVSRXJKHQYIV-UHFFFAOYSA-N
XLogP0.01
TPSA112.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 2134518
(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2134526
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
CID 2134530
1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53350591
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
4-amino-N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]butanamide
CID 119305084
1-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926883
1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4745670

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide (CID 51131593) is 2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide is Br.NC(N)=NCC(O)COc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide?
The InChIKey is LNQVSRXJKHQYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4.BrH/c12-11(13)14-4-7(15)5-16-8-1-2-9-10(3-8)18-6-17-9;/h1-3,7,15H,4-6H2,(H4,12,13,14);1H.
What are the key properties of 2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide?
2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide has a molecular weight of 334.17 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide is sourced from PubChem (CID 51131593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).