3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide

C16H17ClN2O — CID 102668113

IUPAC3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2cccc(C)c2C)c(Cl)c1
InChIInChI=1S/C16H17ClN2O/c1-10-4-3-5-15(11(10)2)20-9-13-7-6-12(16(18)19)8-14(13)17/h3-8H,9H2,1-2H3,(H3,18,19)
InChIKeyHOVXLJRUXBORFS-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.82
Rot. Bonds4

About 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide

3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide (PubChem CID 102668113) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide
PubChem CID102668113
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2cccc(C)c2C)c(Cl)c1
InChIInChI=1S/C16H17ClN2O/c1-10-4-3-5-15(11(10)2)20-9-13-7-6-12(16(18)19)8-14(13)17/h3-8H,9H2,1-2H3,(H3,18,19)
InChIKeyHOVXLJRUXBORFS-UHFFFAOYSA-N
XLogP3.82
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.82
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-bromophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483695
4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide
CID 107658546
4-[(2-chloro-5-methylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483760
4-[2-(2,3-dimethylphenoxy)ethoxy]benzenecarboximidamide
CID 61299043
3-chloro-4-[(2-methylphenoxy)methyl]benzamide
CID 102670666
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483691
3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118135
4-[(4-bromo-2-chlorophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483738
4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482203
3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide
CID 102668091
3-[(2-methylphenoxy)methyl]benzenecarboximidamide
CID 24701017
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide (CID 102668113) is 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(COc2cccc(C)c2C)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide?
The InChIKey is HOVXLJRUXBORFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-10-4-3-5-15(11(10)2)20-9-13-7-6-12(16(18)19)8-14(13)17/h3-8H,9H2,1-2H3,(H3,18,19).
What are the key properties of 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide?
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide has a molecular weight of 288.78 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide is sourced from PubChem (CID 102668113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).