propyl 4-(pyridin-4-ylmethylamino)benzoate

C16H18N2O2 — CID 43217486

IUPACpropyl 4-(pyridin-4-ylmethylamino)benzoate
SMILESCCCOC(=O)c1ccc(NCc2ccncc2)cc1
InChIInChI=1S/C16H18N2O2/c1-2-11-20-16(19)14-3-5-15(6-4-14)18-12-13-7-9-17-10-8-13/h3-10,18H,2,11-12H2,1H3
InChIKeyXSQDJQWXFKXPCV-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.26
Rot. Bonds6

About propyl 4-(pyridin-4-ylmethylamino)benzoate

propyl 4-(pyridin-4-ylmethylamino)benzoate (PubChem CID 43217486) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is propyl 4-(pyridin-4-ylmethylamino)benzoate.

Molecular Properties

Compound Namepropyl 4-(pyridin-4-ylmethylamino)benzoate
PubChem CID43217486
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namepropyl 4-(pyridin-4-ylmethylamino)benzoate
SMILESCCCOC(=O)c1ccc(NCc2ccncc2)cc1
InChIInChI=1S/C16H18N2O2/c1-2-11-20-16(19)14-3-5-15(6-4-14)18-12-13-7-9-17-10-8-13/h3-10,18H,2,11-12H2,1H3
InChIKeyXSQDJQWXFKXPCV-UHFFFAOYSA-N
XLogP3.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-[(6-methyl-3-pyridinyl)methylamino]benzoate
CID 104821830
propyl 4-(1,3-thiazol-5-ylmethylamino)benzoate
CID 62760898
propyl 4-[(3-methylphenyl)methylamino]benzoate
CID 43217485
propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569201
propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66119114
propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66134391
2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one
CID 95463722
propyl 4-[(3-cyanophenyl)methylamino]benzoate
CID 78822819
propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate
CID 115937833
propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81414678
propyl 4-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316616
propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316672

Frequently Asked Questions

What is the IUPAC name of propyl 4-(pyridin-4-ylmethylamino)benzoate?
The IUPAC name of propyl 4-(pyridin-4-ylmethylamino)benzoate (CID 43217486) is propyl 4-(pyridin-4-ylmethylamino)benzoate.
What is the SMILES notation for propyl 4-(pyridin-4-ylmethylamino)benzoate?
The canonical SMILES for propyl 4-(pyridin-4-ylmethylamino)benzoate is CCCOC(=O)c1ccc(NCc2ccncc2)cc1.
What is the InChIKey of propyl 4-(pyridin-4-ylmethylamino)benzoate?
The InChIKey is XSQDJQWXFKXPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-11-20-16(19)14-3-5-15(6-4-14)18-12-13-7-9-17-10-8-13/h3-10,18H,2,11-12H2,1H3.
What are the key properties of propyl 4-(pyridin-4-ylmethylamino)benzoate?
propyl 4-(pyridin-4-ylmethylamino)benzoate has a molecular weight of 270.33 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(pyridin-4-ylmethylamino)benzoate is sourced from PubChem (CID 43217486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).