1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine

C9H15N3O — CID 86127768

IUPAC1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine
SMILESCON=C(n1ccnc1)C(C)(C)C
InChIInChI=1S/C9H15N3O/c1-9(2,3)8(11-13-4)12-6-5-10-7-12/h5-7H,1-4H3
InChIKeyNMYGZLGNYVHYSA-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.74
Rot. Bonds1

About 1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine

1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine (PubChem CID 86127768) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine.

Molecular Properties

Compound Name1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine
PubChem CID86127768
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine
SMILESCON=C(n1ccnc1)C(C)(C)C
InChIInChI=1S/C9H15N3O/c1-9(2,3)8(11-13-4)12-6-5-10-7-12/h5-7H,1-4H3
InChIKeyNMYGZLGNYVHYSA-UHFFFAOYSA-N
XLogP1.74
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine?
The IUPAC name of 1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine (CID 86127768) is 1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine.
What is the SMILES notation for 1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine?
The canonical SMILES for 1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine is CON=C(n1ccnc1)C(C)(C)C.
What is the InChIKey of 1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine?
The InChIKey is NMYGZLGNYVHYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-9(2,3)8(11-13-4)12-6-5-10-7-12/h5-7H,1-4H3.
What are the key properties of 1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine?
1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine has a molecular weight of 181.24 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine is sourced from PubChem (CID 86127768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).