propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate

C16H17BrN2O2 — CID 115937833

IUPACpropyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2cccc(Br)n2)cc1
InChIInChI=1S/C16H17BrN2O2/c1-2-10-21-16(20)12-6-8-13(9-7-12)18-11-14-4-3-5-15(17)19-14/h3-9,18H,2,10-11H2,1H3
InChIKeyOAMKHKJFAVBIBF-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.02
Rot. Bonds6

About propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate

propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate (PubChem CID 115937833) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate
PubChem CID115937833
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Namepropyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2cccc(Br)n2)cc1
InChIInChI=1S/C16H17BrN2O2/c1-2-10-21-16(20)12-6-8-13(9-7-12)18-11-14-4-3-5-15(17)19-14/h3-9,18H,2,10-11H2,1H3
InChIKeyOAMKHKJFAVBIBF-UHFFFAOYSA-N
XLogP4.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(6-bromo-2-pyridinyl)methylamino]phenyl]-2-methoxyacetamide
CID 115937980
propyl 4-(pyridin-4-ylmethylamino)benzoate
CID 43217486
propyl 4-[(3-methylphenyl)methylamino]benzoate
CID 43217485
propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate
CID 106885105
4-[(6-bromo-2-pyridinyl)methylamino]-N-cyclopropylbenzamide
CID 115937911
N-[(6-bromo-2-pyridinyl)methyl]-4-propan-2-ylaniline
CID 112581739
propyl 4-(1,3-thiazol-5-ylmethylamino)benzoate
CID 62760898
propyl 4-[(6-methyl-3-pyridinyl)methylamino]benzoate
CID 104821830
propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate
CID 102831512
propyl 4-[(3-cyanophenyl)methylamino]benzoate
CID 78822819
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66119114

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate?
The IUPAC name of propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate (CID 115937833) is propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate.
What is the SMILES notation for propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate?
The canonical SMILES for propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate is CCCOC(=O)c1ccc(NCc2cccc(Br)n2)cc1.
What is the InChIKey of propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate?
The InChIKey is OAMKHKJFAVBIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-2-10-21-16(20)12-6-8-13(9-7-12)18-11-14-4-3-5-15(17)19-14/h3-9,18H,2,10-11H2,1H3.
What are the key properties of propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate?
propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate has a molecular weight of 349.23 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate is sourced from PubChem (CID 115937833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).