3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide

C16H24FN3O — CID 66364514

IUPAC3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C16H24FN3O/c1-11(2)9-20(6-5-16(18)19)10-14-8-12-7-13(17)3-4-15(12)21-14/h3-4,7,11,14H,5-6,8-10H2,1-2H3,(H3,18,19)
InChIKeyWHMUOKIZUJVLMO-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.41
Rot. Bonds7

About 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide

3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide (PubChem CID 66364514) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide
PubChem CID66364514
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C16H24FN3O/c1-11(2)9-20(6-5-16(18)19)10-14-8-12-7-13(17)3-4-15(12)21-14/h3-4,7,11,14H,5-6,8-10H2,1-2H3,(H3,18,19)
InChIKeyWHMUOKIZUJVLMO-UHFFFAOYSA-N
XLogP2.41
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide?
The IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide (CID 66364514) is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide.
What is the SMILES notation for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide?
The canonical SMILES for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide is [H]/N=C(\N)CCN(CC(C)C)CC1Cc2cc(F)ccc2O1.
What is the InChIKey of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide?
The InChIKey is WHMUOKIZUJVLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-11(2)9-20(6-5-16(18)19)10-14-8-12-7-13(17)3-4-15(12)21-14/h3-4,7,11,14H,5-6,8-10H2,1-2H3,(H3,18,19).
What are the key properties of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide?
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide has a molecular weight of 293.39 g/mol, XLogP of 2.41, 7 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-(2-methylpropyl)amino]propanimidamide is sourced from PubChem (CID 66364514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).