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

C12H17ClN2O — CID 102668091

IUPAC3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCC(C)C)c(Cl)c1
InChIInChI=1S/C12H17ClN2O/c1-8(2)6-16-7-10-4-3-9(12(14)15)5-11(10)13/h3-5,8H,6-7H2,1-2H3,(H3,14,15)
InChIKeyBUUAHWXMIKVUOH-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.80
Rot. Bonds5

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

3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide (PubChem CID 102668091) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide
PubChem CID102668091
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCC(C)C)c(Cl)c1
InChIInChI=1S/C12H17ClN2O/c1-8(2)6-16-7-10-4-3-9(12(14)15)5-11(10)13/h3-5,8H,6-7H2,1-2H3,(H3,14,15)
InChIKeyBUUAHWXMIKVUOH-UHFFFAOYSA-N
XLogP2.80
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-fluorophenyl)methoxymethyl]benzenecarboximidamide
CID 102668187
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-chloro-4-(furan-2-ylmethoxymethyl)benzenecarboximidamide
CID 102668088
3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide
CID 106202147
3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide
CID 102668127
4-(2-ethylbutoxymethyl)-3-methylbenzenecarboximidamide
CID 114208390
3-chloro-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667838
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide
CID 102668113
3-chloro-4-(3-methylbutoxy)benzenecarboximidamide
CID 61388930
4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide
CID 107658546
3-chloro-4-[[ethyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667744

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide (CID 102668091) is 3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(COCC(C)C)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide?
The InChIKey is BUUAHWXMIKVUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-8(2)6-16-7-10-4-3-9(12(14)15)5-11(10)13/h3-5,8H,6-7H2,1-2H3,(H3,14,15).
What are the key properties of 3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide?
3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide has a molecular weight of 240.73 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide is sourced from PubChem (CID 102668091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).