1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine

C12H17N5O2 — CID 175465593

IUPAC1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine
SMILESCC(/N=C(\N)N=C(N)N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17N5O2/c1-7(16-12(15)17-11(13)14)8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6-7H,4-5H2,1H3,(H6,13,14,15,16,17)
InChIKeyVVLFVUHPIYBJOU-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.11
Rot. Bonds2

About 1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine

1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine (PubChem CID 175465593) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine
PubChem CID175465593
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine
SMILESCC(/N=C(\N)N=C(N)N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17N5O2/c1-7(16-12(15)17-11(13)14)8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6-7H,4-5H2,1H3,(H6,13,14,15,16,17)
InChIKeyVVLFVUHPIYBJOU-UHFFFAOYSA-N
XLogP0.11
TPSA121.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol
CID 82080447
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]azanium
CID 7047685
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentan-3-amine
CID 79298713
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine
CID 168602880
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
6-(3-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 66470243
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1,3-diamine
CID 83922116
6-[(1R)-1-(sulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 95135138

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine (CID 175465593) is 1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine is CC(/N=C(\N)N=C(N)N)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine?
The InChIKey is VVLFVUHPIYBJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-7(16-12(15)17-11(13)14)8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6-7H,4-5H2,1H3,(H6,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine?
1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine has a molecular weight of 263.30 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine is sourced from PubChem (CID 175465593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).