2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide

C17H21N3 — CID 81278369

IUPAC2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCc2ccccc2)cc1C
InChIInChI=1S/C17H21N3/c1-13-12-15(8-9-16(13)17(18)19)20(2)11-10-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H3,18,19)
InChIKeyVQJKIJJSCAINDP-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.96
Rot. Bonds5

About 2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide

2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide (PubChem CID 81278369) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
PubChem CID81278369
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCc2ccccc2)cc1C
InChIInChI=1S/C17H21N3/c1-13-12-15(8-9-16(13)17(18)19)20(2)11-10-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H3,18,19)
InChIKeyVQJKIJJSCAINDP-UHFFFAOYSA-N
XLogP2.96
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide?
The IUPAC name of 2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide (CID 81278369) is 2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CCc2ccccc2)cc1C.
What is the InChIKey of 2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide?
The InChIKey is VQJKIJJSCAINDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-13-12-15(8-9-16(13)17(18)19)20(2)11-10-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H3,18,19).
What are the key properties of 2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide?
2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide has a molecular weight of 267.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 81278369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).