N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide

C13H18N2O2 — CID 55160343

IUPACN'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
SMILESCC(C)(C)/C(N)=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O2/c1-13(2,3)12(14)15-7-9-4-5-10-11(6-9)17-8-16-10/h4-6H,7-8H2,1-3H3,(H2,14,15)
InChIKeyZTLDTCIUFFNKBU-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.32
Rot. Bonds2

About N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide

N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide (PubChem CID 55160343) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
PubChem CID55160343
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
SMILESCC(C)(C)/C(N)=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O2/c1-13(2,3)12(14)15-7-9-4-5-10-11(6-9)17-8-16-10/h4-6H,7-8H2,1-3H3,(H2,14,15)
InChIKeyZTLDTCIUFFNKBU-UHFFFAOYSA-N
XLogP2.32
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
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

2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride
CID 67372832
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate
CID 23619438
2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
CID 4213946
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
2-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111845964
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
N'-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperidine-1-carboximidamide
CID 110919465
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide
CID 75418972
2-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 130017651

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide (CID 55160343) is N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide is CC(C)(C)/C(N)=N/Cc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide?
The InChIKey is ZTLDTCIUFFNKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(2,3)12(14)15-7-9-4-5-10-11(6-9)17-8-16-10/h4-6H,7-8H2,1-3H3,(H2,14,15).
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide?
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide has a molecular weight of 234.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide is sourced from PubChem (CID 55160343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).