propyl 2-(methyliminomethyl)benzoate

C12H15NO2 — CID 145402515

IUPACpropyl 2-(methyliminomethyl)benzoate
SMILESCCCOC(=O)c1ccccc1/C=N/C
InChIInChI=1S/C12H15NO2/c1-3-8-15-12(14)11-7-5-4-6-10(11)9-13-2/h4-7,9H,3,8H2,1-2H3/b13-9+
InChIKeyBWMCKSDTVHOKGE-UKTHLTGXSA-N
MW205.26 g/mol
LogP2.30
Rot. Bonds4

About propyl 2-(methyliminomethyl)benzoate

propyl 2-(methyliminomethyl)benzoate (PubChem CID 145402515) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is propyl 2-(methyliminomethyl)benzoate.

Molecular Properties

Compound Namepropyl 2-(methyliminomethyl)benzoate
PubChem CID145402515
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namepropyl 2-(methyliminomethyl)benzoate
SMILESCCCOC(=O)c1ccccc1/C=N/C
InChIInChI=1S/C12H15NO2/c1-3-8-15-12(14)11-7-5-4-6-10(11)9-13-2/h4-7,9H,3,8H2,1-2H3/b13-9+
InChIKeyBWMCKSDTVHOKGE-UKTHLTGXSA-N
XLogP2.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-methylbenzoate
CID 23432654
propyl 2-methylperoxycarbonylbenzoate
CID 151434775
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
ethane;propyl 2-bromobenzoate
CID 90697369
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243
2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6423572
2-O-(2-methylprop-1-enyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 150056408
decyl 2-ethenylbenzoate
CID 139672721
1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate
CID 174844226
dibutyl benzene-1,2-dicarboxylate
CID 69108201
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
carbonic acid;propyl 2-propoxybenzoate
CID 69345278

Frequently Asked Questions

What is the IUPAC name of propyl 2-(methyliminomethyl)benzoate?
The IUPAC name of propyl 2-(methyliminomethyl)benzoate (CID 145402515) is propyl 2-(methyliminomethyl)benzoate.
What is the SMILES notation for propyl 2-(methyliminomethyl)benzoate?
The canonical SMILES for propyl 2-(methyliminomethyl)benzoate is CCCOC(=O)c1ccccc1/C=N/C.
What is the InChIKey of propyl 2-(methyliminomethyl)benzoate?
The InChIKey is BWMCKSDTVHOKGE-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-8-15-12(14)11-7-5-4-6-10(11)9-13-2/h4-7,9H,3,8H2,1-2H3/b13-9+.
What are the key properties of propyl 2-(methyliminomethyl)benzoate?
propyl 2-(methyliminomethyl)benzoate has a molecular weight of 205.26 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(methyliminomethyl)benzoate is sourced from PubChem (CID 145402515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).