4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide

C14H21ClN2O2 — CID 102668129

IUPAC4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCCOCCCC)c(Cl)c1
InChIInChI=1S/C14H21ClN2O2/c1-2-3-6-18-7-8-19-10-12-5-4-11(14(16)17)9-13(12)15/h4-5,9H,2-3,6-8,10H2,1H3,(H3,16,17)
InChIKeyJTJDSXLNISRAFX-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.96
Rot. Bonds9

About 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide

4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide (PubChem CID 102668129) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide.

Molecular Properties

Compound Name4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide
PubChem CID102668129
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCCOCCCC)c(Cl)c1
InChIInChI=1S/C14H21ClN2O2/c1-2-3-6-18-7-8-19-10-12-5-4-11(14(16)17)9-13(12)15/h4-5,9H,2-3,6-8,10H2,1H3,(H3,16,17)
InChIKeyJTJDSXLNISRAFX-UHFFFAOYSA-N
XLogP2.96
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorobenzenecarbothioamide
CID 102666550
3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide
CID 106202147
3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide
CID 102668091
3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide
CID 102668127
4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667717
3-chloro-4-[(2-fluorophenyl)methoxymethyl]benzenecarboximidamide
CID 102668187
3-chloro-4-[3-(2-methoxyethoxy)propoxy]benzenecarboximidamide
CID 103402785
4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667719
2-(butoxymethyl)-5-fluorobenzenecarboximidamide
CID 63291033
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-chloro-4-(furan-2-ylmethoxymethyl)benzenecarboximidamide
CID 102668088
3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
CID 102668541

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide?
The IUPAC name of 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide (CID 102668129) is 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide.
What is the SMILES notation for 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide?
The canonical SMILES for 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(COCCOCCCC)c(Cl)c1.
What is the InChIKey of 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide?
The InChIKey is JTJDSXLNISRAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-2-3-6-18-7-8-19-10-12-5-4-11(14(16)17)9-13(12)15/h4-5,9H,2-3,6-8,10H2,1H3,(H3,16,17).
What are the key properties of 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide?
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide has a molecular weight of 284.79 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide is sourced from PubChem (CID 102668129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).