propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate

C15H16BrNO3 — CID 106885105

IUPACpropyl 4-[(3-bromofuran-2-yl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2occc2Br)cc1
InChIInChI=1S/C15H16BrNO3/c1-2-8-20-15(18)11-3-5-12(6-4-11)17-10-14-13(16)7-9-19-14/h3-7,9,17H,2,8,10H2,1H3
InChIKeyLYRXCCJUOWNIFQ-UHFFFAOYSA-N
MW338.20 g/mol
LogP4.22
Rot. Bonds6

About propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate

propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate (PubChem CID 106885105) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(3-bromofuran-2-yl)methylamino]benzoate
PubChem CID106885105
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Namepropyl 4-[(3-bromofuran-2-yl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2occc2Br)cc1
InChIInChI=1S/C15H16BrNO3/c1-2-8-20-15(18)11-3-5-12(6-4-11)17-10-14-13(16)7-9-19-14/h3-7,9,17H,2,8,10H2,1H3
InChIKeyLYRXCCJUOWNIFQ-UHFFFAOYSA-N
XLogP4.22
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 102831512
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CID 115937833
propyl 4-(pyridin-4-ylmethylamino)benzoate
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propyl 4-(1,3-thiazol-5-ylmethylamino)benzoate
CID 62760898
propyl 4-[(6-methyl-3-pyridinyl)methylamino]benzoate
CID 104821830
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
propyl 4-[(3-methylphenyl)methylamino]benzoate
CID 43217485
propyl 4-[(2-nitrophenyl)methylamino]benzoate
CID 78822749
propyl 4-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316616
propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81414678
propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316672
2-[4-[(3-bromofuran-2-yl)methylamino]phenyl]ethanol
CID 113253732

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate?
The IUPAC name of propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate (CID 106885105) is propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate.
What is the SMILES notation for propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate?
The canonical SMILES for propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate is CCCOC(=O)c1ccc(NCc2occc2Br)cc1.
What is the InChIKey of propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate?
The InChIKey is LYRXCCJUOWNIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-2-8-20-15(18)11-3-5-12(6-4-11)17-10-14-13(16)7-9-19-14/h3-7,9,17H,2,8,10H2,1H3.
What are the key properties of propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate?
propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate has a molecular weight of 338.20 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate is sourced from PubChem (CID 106885105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).