2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine

C15H21N3O — CID 111062950

IUPAC2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine
SMILESN/C(=N\CC1CCC1)NCC1Cc2ccccc2O1
InChIInChI=1S/C15H21N3O/c16-15(17-9-11-4-3-5-11)18-10-13-8-12-6-1-2-7-14(12)19-13/h1-2,6-7,11,13H,3-5,8-10H2,(H3,16,17,18)
InChIKeyHTXKLYVHFGXLJB-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.69
Rot. Bonds4

About 2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine

2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine (PubChem CID 111062950) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine
PubChem CID111062950
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine
SMILESN/C(=N\CC1CCC1)NCC1Cc2ccccc2O1
InChIInChI=1S/C15H21N3O/c16-15(17-9-11-4-3-5-11)18-10-13-8-12-6-1-2-7-14(12)19-13/h1-2,6-7,11,13H,3-5,8-10H2,(H3,16,17,18)
InChIKeyHTXKLYVHFGXLJB-UHFFFAOYSA-N
XLogP1.69
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.69
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'}

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Related Compounds

2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111868433
1-cyclohexyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)methanamine
CID 60752409
2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide
CID 119146894
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)cyclopentanecarboximidamide
CID 55158622
(3R)-3-[(carbamoylamino)methyl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-1-carboxamide
CID 99813027
2-[[(cyclohexylmethylamino)-(2,3-dihydro-1-benzofuran-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111863229
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124909
1-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)cyclobutane-1-carboxamide
CID 81172657
1-[2-[benzyl(methyl)amino]ethyl]-2-(cyclobutylmethyl)guanidine
CID 111078743
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzenecarboximidamide
CID 63176117
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)cyclopropanamine
CID 43163825
ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate
CID 62234991

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine?
The IUPAC name of 2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine (CID 111062950) is 2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine?
The canonical SMILES for 2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine is N/C(=N\CC1CCC1)NCC1Cc2ccccc2O1.
What is the InChIKey of 2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine?
The InChIKey is HTXKLYVHFGXLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-15(17-9-11-4-3-5-11)18-10-13-8-12-6-1-2-7-14(12)19-13/h1-2,6-7,11,13H,3-5,8-10H2,(H3,16,17,18).
What are the key properties of 2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine?
2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine has a molecular weight of 259.35 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine is sourced from PubChem (CID 111062950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).