4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide

C12H18FN3O — CID 54879784

IUPAC4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CC)CCO)c(F)c1
InChIInChI=1S/C12H18FN3O/c1-2-16(5-6-17)8-10-4-3-9(12(14)15)7-11(10)13/h3-4,7,17H,2,5-6,8H2,1H3,(H3,14,15)
InChIKeyPIOQKOABAUUZFT-UHFFFAOYSA-N
MW239.29 g/mol
LogP0.92
Rot. Bonds6

About 4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide

4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide (PubChem CID 54879784) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide
PubChem CID54879784
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CC)CCO)c(F)c1
InChIInChI=1S/C12H18FN3O/c1-2-16(5-6-17)8-10-4-3-9(12(14)15)7-11(10)13/h3-4,7,17H,2,5-6,8H2,1H3,(H3,14,15)
InChIKeyPIOQKOABAUUZFT-UHFFFAOYSA-N
XLogP0.92
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 50.92
H-Bond Donors ≤ 53
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 4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide (CID 54879784) is 4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(CC)CCO)c(F)c1.
What is the InChIKey of 4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide?
The InChIKey is PIOQKOABAUUZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-2-16(5-6-17)8-10-4-3-9(12(14)15)7-11(10)13/h3-4,7,17H,2,5-6,8H2,1H3,(H3,14,15).
What are the key properties of 4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide?
4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide has a molecular weight of 239.29 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 54879784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).