phenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate

C14H20N2O2 — CID 15732487

IUPACphenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate
SMILESCC(C)/N=C(\NC(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C14H20N2O2/c1-10(2)15-13(16-11(3)4)14(17)18-12-8-6-5-7-9-12/h5-11H,1-4H3,(H,15,16)
InChIKeySTLPZHFCQAJBJY-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.40
Rot. Bonds3

About phenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate

phenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate (PubChem CID 15732487) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is phenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate.

Molecular Properties

Compound Namephenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate
PubChem CID15732487
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namephenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate
SMILESCC(C)/N=C(\NC(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C14H20N2O2/c1-10(2)15-13(16-11(3)4)14(17)18-12-8-6-5-7-9-12/h5-11H,1-4H3,(H,15,16)
InChIKeySTLPZHFCQAJBJY-UHFFFAOYSA-N
XLogP2.40
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate?
The IUPAC name of phenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate (CID 15732487) is phenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate.
What is the SMILES notation for phenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate?
The canonical SMILES for phenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate is CC(C)/N=C(\NC(C)C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate?
The InChIKey is STLPZHFCQAJBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(2)15-13(16-11(3)4)14(17)18-12-8-6-5-7-9-12/h5-11H,1-4H3,(H,15,16).
What are the key properties of phenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate?
phenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate has a molecular weight of 248.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(propan-2-ylamino)-2-propan-2-yliminoacetate is sourced from PubChem (CID 15732487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).