3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide

C13H20FN3O — CID 54994178

IUPAC3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCCO)C(C)C)c(F)c1
InChIInChI=1S/C13H20FN3O/c1-9(2)17(6-3-7-18)12-5-4-10(13(15)16)8-11(12)14/h4-5,8-9,18H,3,6-7H2,1-2H3,(H3,15,16)
InChIKeyUYSDJBGLWQWQLL-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.71
Rot. Bonds6

About 3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide

3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide (PubChem CID 54994178) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
PubChem CID54994178
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCCO)C(C)C)c(F)c1
InChIInChI=1S/C13H20FN3O/c1-9(2)17(6-3-7-18)12-5-4-10(13(15)16)8-11(12)14/h4-5,8-9,18H,3,6-7H2,1-2H3,(H3,15,16)
InChIKeyUYSDJBGLWQWQLL-UHFFFAOYSA-N
XLogP1.71
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.71
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'}

Analyze 3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide (CID 54994178) is 3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CCCO)C(C)C)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide?
The InChIKey is UYSDJBGLWQWQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-9(2)17(6-3-7-18)12-5-4-10(13(15)16)8-11(12)14/h4-5,8-9,18H,3,6-7H2,1-2H3,(H3,15,16).
What are the key properties of 3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide?
3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide has a molecular weight of 253.32 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 54994178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).