propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate

C15H19N3O2 — CID 66119114

IUPACpropyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2cncn2C)cc1
InChIInChI=1S/C15H19N3O2/c1-3-8-20-15(19)12-4-6-13(7-5-12)17-10-14-9-16-11-18(14)2/h4-7,9,11,17H,3,8,10H2,1-2H3
InChIKeyLIEZRGBEXRQRIW-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.60
Rot. Bonds6

About propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate

propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate (PubChem CID 66119114) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate
PubChem CID66119114
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namepropyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2cncn2C)cc1
InChIInChI=1S/C15H19N3O2/c1-3-8-20-15(19)12-4-6-13(7-5-12)17-10-14-9-16-11-18(14)2/h4-7,9,11,17H,3,8,10H2,1-2H3
InChIKeyLIEZRGBEXRQRIW-UHFFFAOYSA-N
XLogP2.60
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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propyl 4-[(6-methyl-3-pyridinyl)methylamino]benzoate
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propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate?
The IUPAC name of propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate (CID 66119114) is propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate.
What is the SMILES notation for propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate?
The canonical SMILES for propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate is CCCOC(=O)c1ccc(NCc2cncn2C)cc1.
What is the InChIKey of propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate?
The InChIKey is LIEZRGBEXRQRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-8-20-15(19)12-4-6-13(7-5-12)17-10-14-9-16-11-18(14)2/h4-7,9,11,17H,3,8,10H2,1-2H3.
What are the key properties of propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate?
propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate has a molecular weight of 273.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 66119114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).