3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide

C14H22FN3O — CID 54994564

IUPAC3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCO)C(CC)CC)c(F)c1
InChIInChI=1S/C14H22FN3O/c1-3-11(4-2)18(7-8-19)13-6-5-10(14(16)17)9-12(13)15/h5-6,9,11,19H,3-4,7-8H2,1-2H3,(H3,16,17)
InChIKeyDCMALNXDWYWCPZ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.10
Rot. Bonds7

About 3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide

3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide (PubChem CID 54994564) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
PubChem CID54994564
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCO)C(CC)CC)c(F)c1
InChIInChI=1S/C14H22FN3O/c1-3-11(4-2)18(7-8-19)13-6-5-10(14(16)17)9-12(13)15/h5-6,9,11,19H,3-4,7-8H2,1-2H3,(H3,16,17)
InChIKeyDCMALNXDWYWCPZ-UHFFFAOYSA-N
XLogP2.10
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.10
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 3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide (CID 54994564) is 3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CCO)C(CC)CC)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
The InChIKey is DCMALNXDWYWCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-3-11(4-2)18(7-8-19)13-6-5-10(14(16)17)9-12(13)15/h5-6,9,11,19H,3-4,7-8H2,1-2H3,(H3,16,17).
What are the key properties of 3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide has a molecular weight of 267.35 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 54994564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).