2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide

C15H24FN3O — CID 172918408

IUPAC2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide
SMILESCCCN(CCO)/N=C(\N)c1ccc(C(C)C)cc1F
InChIInChI=1S/C15H24FN3O/c1-4-7-19(8-9-20)18-15(17)13-6-5-12(11(2)3)10-14(13)16/h5-6,10-11,20H,4,7-9H2,1-3H3,(H2,17,18)
InChIKeyZSAVIFFPKUMJLF-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.27
Rot. Bonds7

About 2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide

2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide (PubChem CID 172918408) has the molecular formula C15H24FN3O and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide
PubChem CID172918408
Molecular FormulaC15H24FN3O
Molecular Weight281.38 g/mol
Exact Mass281.19
IUPAC Name2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide
SMILESCCCN(CCO)/N=C(\N)c1ccc(C(C)C)cc1F
InChIInChI=1S/C15H24FN3O/c1-4-7-19(8-9-20)18-15(17)13-6-5-12(11(2)3)10-14(13)16/h5-6,10-11,20H,4,7-9H2,1-3H3,(H2,17,18)
InChIKeyZSAVIFFPKUMJLF-UHFFFAOYSA-N
XLogP2.27
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.27
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide (CID 172918408) is 2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide is CCCN(CCO)/N=C(\N)c1ccc(C(C)C)cc1F.
What is the InChIKey of 2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide?
The InChIKey is ZSAVIFFPKUMJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O/c1-4-7-19(8-9-20)18-15(17)13-6-5-12(11(2)3)10-14(13)16/h5-6,10-11,20H,4,7-9H2,1-3H3,(H2,17,18).
What are the key properties of 2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide?
2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide has a molecular weight of 281.38 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-[2-hydroxyethyl(propyl)amino]-4-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 172918408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).