N'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide

C12H17N3 — CID 166833501

IUPACN'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide
SMILES[H]/N=C/N=C(\N)c1ccc(C)cc1C(C)C
InChIInChI=1S/C12H17N3/c1-8(2)11-6-9(3)4-5-10(11)12(14)15-7-13/h4-8H,1-3H3,(H3,13,14,15)
InChIKeyIBMOSOJIQCZZHE-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.43
Rot. Bonds3

About N'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide

N'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide (PubChem CID 166833501) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is N'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide
PubChem CID166833501
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC NameN'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide
SMILES[H]/N=C/N=C(\N)c1ccc(C)cc1C(C)C
InChIInChI=1S/C12H17N3/c1-8(2)11-6-9(3)4-5-10(11)12(14)15-7-13/h4-8H,1-3H3,(H3,13,14,15)
InChIKeyIBMOSOJIQCZZHE-UHFFFAOYSA-N
XLogP2.43
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 N'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide?
The IUPAC name of N'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide (CID 166833501) is N'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide.
What is the SMILES notation for N'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide?
The canonical SMILES for N'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide is [H]/N=C/N=C(\N)c1ccc(C)cc1C(C)C.
What is the InChIKey of N'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide?
The InChIKey is IBMOSOJIQCZZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-8(2)11-6-9(3)4-5-10(11)12(14)15-7-13/h4-8H,1-3H3,(H3,13,14,15).
What are the key properties of N'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide?
N'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide has a molecular weight of 203.29 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methanimidoyl-4-methyl-2-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 166833501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).