2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide

C11H15N3O3 — CID 77028888

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide
SMILESCC(NCc1ccc2c(c1)OCO2)C(N)=NO
InChIInChI=1S/C11H15N3O3/c1-7(11(12)14-15)13-5-8-2-3-9-10(4-8)17-6-16-9/h2-4,7,13,15H,5-6H2,1H3,(H2,12,14)
InChIKeyCAMUCBKCXGXCLE-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.64
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide

2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide (PubChem CID 77028888) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide
PubChem CID77028888
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide
SMILESCC(NCc1ccc2c(c1)OCO2)C(N)=NO
InChIInChI=1S/C11H15N3O3/c1-7(11(12)14-15)13-5-8-2-3-9-10(4-8)17-6-16-9/h2-4,7,13,15H,5-6H2,1H3,(H2,12,14)
InChIKeyCAMUCBKCXGXCLE-UHFFFAOYSA-N
XLogP0.64
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.64
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
N-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76977173
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65332790
2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide
CID 60720092
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 83960574
3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906978
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide
CID 2485208
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine
CID 103775477
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide
CID 4845099

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide (CID 77028888) is 2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide is CC(NCc1ccc2c(c1)OCO2)C(N)=NO.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide?
The InChIKey is CAMUCBKCXGXCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-7(11(12)14-15)13-5-8-2-3-9-10(4-8)17-6-16-9/h2-4,7,13,15H,5-6H2,1H3,(H2,12,14).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide has a molecular weight of 237.26 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide is sourced from PubChem (CID 77028888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).