3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide

C14H20FN3O — CID 66364711

IUPAC3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H20FN3O/c1-9(5-14(16)17)18(2)8-12-7-10-6-11(15)3-4-13(10)19-12/h3-4,6,9,12H,5,7-8H2,1-2H3,(H3,16,17)
InChIKeyRJZQLMNXPZAJRB-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.78
Rot. Bonds5

About 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide

3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide (PubChem CID 66364711) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide.

Molecular Properties

Compound Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide
PubChem CID66364711
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H20FN3O/c1-9(5-14(16)17)18(2)8-12-7-10-6-11(15)3-4-13(10)19-12/h3-4,6,9,12H,5,7-8H2,1-2H3,(H3,16,17)
InChIKeyRJZQLMNXPZAJRB-UHFFFAOYSA-N
XLogP1.78
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
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

3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine
CID 66365258
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide
CID 66364514
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide
CID 66364311
4-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine
CID 79121920
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid
CID 66365503
3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide
CID 116522034
[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 92670115
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-N,N',2-trimethylpropane-1,3-diamine
CID 106915990
3-N-methyl-3-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butane-1,3-diamine
CID 66361714
2-(2-chloroethoxy)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-methylethanamine
CID 114242591
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 66363891
2-[carboxymethyl-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]acetic acid
CID 66363950

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide?
The IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide (CID 66364711) is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide.
What is the SMILES notation for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide?
The canonical SMILES for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide is [H]/N=C(\N)CC(C)N(C)CC1Cc2cc(F)ccc2O1.
What is the InChIKey of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide?
The InChIKey is RJZQLMNXPZAJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-9(5-14(16)17)18(2)8-12-7-10-6-11(15)3-4-13(10)19-12/h3-4,6,9,12H,5,7-8H2,1-2H3,(H3,16,17).
What are the key properties of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide?
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide has a molecular weight of 265.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide is sourced from PubChem (CID 66364711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).