5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide

C14H21FN2O — CID 55171562

IUPAC5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1COCCCC(C)C
InChIInChI=1S/C14H21FN2O/c1-10(2)4-3-7-18-9-11-5-6-12(15)8-13(11)14(16)17/h5-6,8,10H,3-4,7,9H2,1-2H3,(H3,16,17)
InChIKeyNGXIAAPPMFPBTQ-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.06
Rot. Bonds7

About 5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide

5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide (PubChem CID 55171562) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide
PubChem CID55171562
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1COCCCC(C)C
InChIInChI=1S/C14H21FN2O/c1-10(2)4-3-7-18-9-11-5-6-12(15)8-13(11)14(16)17/h5-6,8,10H,3-4,7,9H2,1-2H3,(H3,16,17)
InChIKeyNGXIAAPPMFPBTQ-UHFFFAOYSA-N
XLogP3.06
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,3-Diethoxyisoindol-1-amine
CID 2985018
1-[4-Fluoro-2-(propoxymethyl)phenyl]methanamine
CID 64764840
3-Methoxy-1H-isoindol-1-imine
CID 12328983
3-methoxy-3H-isoindol-1-amine
CID 13353217
[4-Fluoro-2-(methoxymethyl)phenyl]methanamine
CID 59600591
[2-Fluoro-6-(methoxymethyl)phenyl]methanamine
CID 134585519
3-ethoxy-7-fluoro-3H-isoindol-1-amine
CID 151103971
Ethyl 2-ethyl-4-fluorobenzenecarboximidate
CID 162715123
2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)-N'-hydrazinylbenzenecarboximidamide;ethane
CID 170757040
ethane;2-(ethoxymethyl)-N'-hydrazinyl-6-[4-(trifluoromethyl)cyclohexyl]benzenecarboximidamide
CID 170757378
3,3-Diethoxy-7-fluoroisoindol-1-amine
CID 177733325
4-(Phenylmethoxymethyl)benzenecarboximidamide
CID 24689909

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide?
The IUPAC name of 5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide (CID 55171562) is 5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide?
The canonical SMILES for 5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1COCCCC(C)C.
What is the InChIKey of 5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide?
The InChIKey is NGXIAAPPMFPBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-10(2)4-3-7-18-9-11-5-6-12(15)8-13(11)14(16)17/h5-6,8,10H,3-4,7,9H2,1-2H3,(H3,16,17).
What are the key properties of 5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide?
5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide has a molecular weight of 252.33 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-methylpentoxymethyl)benzenecarboximidamide is sourced from PubChem (CID 55171562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).