3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide

C14H19ClN2O — CID 106202147

IUPAC3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCCC2CCC2)c(Cl)c1
InChIInChI=1S/C14H19ClN2O/c15-13-8-11(14(16)17)4-5-12(13)9-18-7-6-10-2-1-3-10/h4-5,8,10H,1-3,6-7,9H2,(H3,16,17)
InChIKeyCQKXFJNDNJXUQZ-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.33
Rot. Bonds6

About 3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide

3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide (PubChem CID 106202147) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide
PubChem CID106202147
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCCC2CCC2)c(Cl)c1
InChIInChI=1S/C14H19ClN2O/c15-13-8-11(14(16)17)4-5-12(13)9-18-7-6-10-2-1-3-10/h4-5,8,10H,1-3,6-7,9H2,(H3,16,17)
InChIKeyCQKXFJNDNJXUQZ-UHFFFAOYSA-N
XLogP3.33
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.33
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
3-chloro-4-[(2-fluorophenyl)methoxymethyl]benzenecarboximidamide
CID 102668187
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667749
3-(2-cyclobutylethoxymethyl)-5-fluorobenzenecarboximidamide
CID 106202137
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-chloro-4-(furan-2-ylmethoxymethyl)benzenecarboximidamide
CID 102668088
3-chloro-4-(2-pyrrolidin-3-ylethoxymethyl)benzamide
CID 102668901
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarboximidamide
CID 66321784
2-chloro-4-(2-cyclobutylethoxy)benzenecarboximidamide
CID 106202100
4-(2-cyclobutylethoxymethyl)-2-methoxybenzenecarboximidamide
CID 106202148
3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide
CID 55176767

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide (CID 106202147) is 3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(COCCC2CCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide?
The InChIKey is CQKXFJNDNJXUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c15-13-8-11(14(16)17)4-5-12(13)9-18-7-6-10-2-1-3-10/h4-5,8,10H,1-3,6-7,9H2,(H3,16,17).
What are the key properties of 3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide?
3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide has a molecular weight of 266.77 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide is sourced from PubChem (CID 106202147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).