2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine

C13H17N3O2 — CID 119119796

IUPAC2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1cccc2c1OCO2
InChIInChI=1S/C13H17N3O2/c1-9(2)6-15-13(14)16-7-10-4-3-5-11-12(10)18-8-17-11/h3-5H,1,6-8H2,2H3,(H3,14,15,16)
InChIKeyWPCNSHYPAMKKEB-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.40
Rot. Bonds4

About 2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine

2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine (PubChem CID 119119796) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine
PubChem CID119119796
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1cccc2c1OCO2
InChIInChI=1S/C13H17N3O2/c1-9(2)6-15-13(14)16-7-10-4-3-5-11-12(10)18-8-17-11/h3-5H,1,6-8H2,2H3,(H3,14,15,16)
InChIKeyWPCNSHYPAMKKEB-UHFFFAOYSA-N
XLogP1.40
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111034513
2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine
CID 83035082
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111036327
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111047580
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111039925
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide
CID 120602779
1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111077060
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111061006

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine (CID 119119796) is 2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(N)=N/Cc1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine?
The InChIKey is WPCNSHYPAMKKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(2)6-15-13(14)16-7-10-4-3-5-11-12(10)18-8-17-11/h3-5H,1,6-8H2,2H3,(H3,14,15,16).
What are the key properties of 2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine?
2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine has a molecular weight of 247.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 119119796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).