3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide

C17H20N2O — CID 61218400

IUPAC3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2c(C)cc(C)cc2C)c1
InChIInChI=1S/C17H20N2O/c1-11-7-12(2)16(13(3)8-11)20-10-14-5-4-6-15(9-14)17(18)19/h4-9H,10H2,1-3H3,(H3,18,19)
InChIKeyJCIGQXWUCUWGDJ-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.47
Rot. Bonds4

About 3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide

3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide (PubChem CID 61218400) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide
PubChem CID61218400
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2c(C)cc(C)cc2C)c1
InChIInChI=1S/C17H20N2O/c1-11-7-12(2)16(13(3)8-11)20-10-14-5-4-6-15(9-14)17(18)19/h4-9H,10H2,1-3H3,(H3,18,19)
InChIKeyJCIGQXWUCUWGDJ-UHFFFAOYSA-N
XLogP3.47
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.47
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

3-[(2-methylphenoxy)methyl]benzenecarboximidamide
CID 24701017
3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide
CID 73353685
4-[(3-carbamimidoylphenyl)methoxy]-3,5-dichlorobenzenecarboximidamide
CID 73355195
3-[(2-methoxy-4-methylphenoxy)methyl]benzenecarboximidamide
CID 24709656
3-[(2-fluoro-5-methylphenoxy)methyl]benzenecarboximidamide
CID 64853652
3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide
CID 63216529
3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride
CID 156508315
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide
CID 143028132
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzenecarboximidamide
CID 65476998
3-[(3,5-dimethylphenyl)methoxy]-4-methylbenzenecarboximidamide
CID 107657148
3-[[4-(2-hydroxyethyl)phenoxy]methyl]benzenecarboximidamide
CID 107709017

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide?
The IUPAC name of 3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide (CID 61218400) is 3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2c(C)cc(C)cc2C)c1.
What is the InChIKey of 3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide?
The InChIKey is JCIGQXWUCUWGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-11-7-12(2)16(13(3)8-11)20-10-14-5-4-6-15(9-14)17(18)19/h4-9H,10H2,1-3H3,(H3,18,19).
What are the key properties of 3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide?
3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide has a molecular weight of 268.36 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide is sourced from PubChem (CID 61218400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).