methyl 4-[(propan-2-ylideneamino)methyl]benzoate

C12H15NO2 — CID 123831838

IUPACmethyl 4-[(propan-2-ylideneamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN=C(C)C)cc1
InChIInChI=1S/C12H15NO2/c1-9(2)13-8-10-4-6-11(7-5-10)12(14)15-3/h4-7H,8H2,1-3H3
InChIKeyUGIXEKUMZPSEPX-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.45
Rot. Bonds3

About methyl 4-[(propan-2-ylideneamino)methyl]benzoate

methyl 4-[(propan-2-ylideneamino)methyl]benzoate (PubChem CID 123831838) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 4-[(propan-2-ylideneamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(propan-2-ylideneamino)methyl]benzoate
PubChem CID123831838
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 4-[(propan-2-ylideneamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN=C(C)C)cc1
InChIInChI=1S/C12H15NO2/c1-9(2)13-8-10-4-6-11(7-5-10)12(14)15-3/h4-7H,8H2,1-3H3
InChIKeyUGIXEKUMZPSEPX-UHFFFAOYSA-N
XLogP2.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(propan-2-ylideneamino)methyl]benzoate?
The IUPAC name of methyl 4-[(propan-2-ylideneamino)methyl]benzoate (CID 123831838) is methyl 4-[(propan-2-ylideneamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(propan-2-ylideneamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(propan-2-ylideneamino)methyl]benzoate is COC(=O)c1ccc(CN=C(C)C)cc1.
What is the InChIKey of methyl 4-[(propan-2-ylideneamino)methyl]benzoate?
The InChIKey is UGIXEKUMZPSEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(2)13-8-10-4-6-11(7-5-10)12(14)15-3/h4-7H,8H2,1-3H3.
What are the key properties of methyl 4-[(propan-2-ylideneamino)methyl]benzoate?
methyl 4-[(propan-2-ylideneamino)methyl]benzoate has a molecular weight of 205.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(propan-2-ylideneamino)methyl]benzoate is sourced from PubChem (CID 123831838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).