3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide

C16H25ClN2O — CID 102668127

IUPAC3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COC(C)CCCCCC)c(Cl)c1
InChIInChI=1S/C16H25ClN2O/c1-3-4-5-6-7-12(2)20-11-14-9-8-13(16(18)19)10-15(14)17/h8-10,12H,3-7,11H2,1-2H3,(H3,18,19)
InChIKeyVGDPPKZQQITOFC-UHFFFAOYSA-N
MW296.84 g/mol
LogP4.50
Rot. Bonds9

About 3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide

3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide (PubChem CID 102668127) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide
PubChem CID102668127
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COC(C)CCCCCC)c(Cl)c1
InChIInChI=1S/C16H25ClN2O/c1-3-4-5-6-7-12(2)20-11-14-9-8-13(16(18)19)10-15(14)17/h8-10,12H,3-7,11H2,1-2H3,(H3,18,19)
InChIKeyVGDPPKZQQITOFC-UHFFFAOYSA-N
XLogP4.50
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 54.50
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

4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide
CID 102668129
3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide
CID 102668091
4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667717
4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667719
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
CID 102668541
3-fluoro-4-(octan-2-yloxymethyl)benzoic acid
CID 63531152
3-chloro-4-[[ethyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667744
3-chloro-4-[(2-fluorophenyl)methoxymethyl]benzenecarboximidamide
CID 102668187
3-chloro-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102668001
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide
CID 102668113
3-chloro-4-(3-methylbutoxy)benzenecarboximidamide
CID 61388930

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide (CID 102668127) is 3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(COC(C)CCCCCC)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide?
The InChIKey is VGDPPKZQQITOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-3-4-5-6-7-12(2)20-11-14-9-8-13(16(18)19)10-15(14)17/h8-10,12H,3-7,11H2,1-2H3,(H3,18,19).
What are the key properties of 3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide?
3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide has a molecular weight of 296.84 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide is sourced from PubChem (CID 102668127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).