1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine

C13H17N3O — CID 110050354

IUPAC1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NC1COc2ccccc21
InChIInChI=1S/C13H17N3O/c1-9(2)7-15-13(14)16-11-8-17-12-6-4-3-5-10(11)12/h3-6,11H,1,7-8H2,2H3,(H3,14,15,16)
InChIKeyHXTQCUOHDBOZRJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.60
Rot. Bonds3

About 1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine

1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine (PubChem CID 110050354) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine
PubChem CID110050354
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NC1COc2ccccc21
InChIInChI=1S/C13H17N3O/c1-9(2)7-15-13(14)16-11-8-17-12-6-4-3-5-10(11)12/h3-6,11H,1,7-8H2,2H3,(H3,14,15,16)
InChIKeyHXTQCUOHDBOZRJ-UHFFFAOYSA-N
XLogP1.60
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890
N-(3-methylbut-3-enyl)-2,3-dihydro-1-benzofuran-3-amine
CID 114472320
2,3-dihydro-1-benzofuran-3-ylurea
CID 62065035
3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea
CID 94867438
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 122097645
(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanamide
CID 79012503
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-(dimethylamino)cyclopropyl]methyl]guanidine
CID 122099464
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 120973800
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111598897
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine (CID 110050354) is 1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NC1COc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is HXTQCUOHDBOZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9(2)7-15-13(14)16-11-8-17-12-6-4-3-5-10(11)12/h3-6,11H,1,7-8H2,2H3,(H3,14,15,16).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine?
1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 231.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 110050354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).