3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide

C13H19N3O2 — CID 79229464

IUPAC3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide
SMILESCN(CCC(N)=NO)CC1COc2ccccc21
InChIInChI=1S/C13H19N3O2/c1-16(7-6-13(14)15-17)8-10-9-18-12-5-3-2-4-11(10)12/h2-5,10,17H,6-9H2,1H3,(H2,14,15)
InChIKeyBGPOCWZLVNIKPZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.23
Rot. Bonds5

About 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide

3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide (PubChem CID 79229464) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide
PubChem CID79229464
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide
SMILESCN(CCC(N)=NO)CC1COc2ccccc21
InChIInChI=1S/C13H19N3O2/c1-16(7-6-13(14)15-17)8-10-9-18-12-5-3-2-4-11(10)12/h2-5,10,17H,6-9H2,1H3,(H2,14,15)
InChIKeyBGPOCWZLVNIKPZ-UHFFFAOYSA-N
XLogP1.23
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile
CID 79226206
1-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propan-2-ol
CID 79229669
1-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-N-methylpropane-1,2-diamine
CID 79230396
2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-methylethanamine
CID 114242583
N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77020927
2-chloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-methylpropan-1-amine
CID 79229839
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-methyl-2-piperazin-1-ylethanamine
CID 79229248
2-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-2-methylpropan-1-ol
CID 113476276
3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide
CID 79229702
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77020855
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N'-hydroxypiperidine-4-carboximidamide
CID 79229225
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161905

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide (CID 79229464) is 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide is CN(CCC(N)=NO)CC1COc2ccccc21.
What is the InChIKey of 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is BGPOCWZLVNIKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-16(7-6-13(14)15-17)8-10-9-18-12-5-3-2-4-11(10)12/h2-5,10,17H,6-9H2,1H3,(H2,14,15).
What are the key properties of 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide?
3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 249.31 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 79229464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).