methyl 3,5-dibromo-2-(pentylamino)benzoate

C13H17Br2NO2 — CID 43828777

IUPACmethyl 3,5-dibromo-2-(pentylamino)benzoate
SMILESCCCCCNc1c(Br)cc(Br)cc1C(=O)OC
InChIInChI=1S/C13H17Br2NO2/c1-3-4-5-6-16-12-10(13(17)18-2)7-9(14)8-11(12)15/h7-8,16H,3-6H2,1-2H3
InChIKeyUWSPICGWWMARPU-UHFFFAOYSA-N
MW379.09 g/mol
LogP4.60
Rot. Bonds6

About methyl 3,5-dibromo-2-(pentylamino)benzoate

methyl 3,5-dibromo-2-(pentylamino)benzoate (PubChem CID 43828777) has the molecular formula C13H17Br2NO2 and a molecular weight of 379.09 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-(pentylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-(pentylamino)benzoate
PubChem CID43828777
Molecular FormulaC13H17Br2NO2
Molecular Weight379.09 g/mol
Exact Mass376.96
IUPAC Namemethyl 3,5-dibromo-2-(pentylamino)benzoate
SMILESCCCCCNc1c(Br)cc(Br)cc1C(=O)OC
InChIInChI=1S/C13H17Br2NO2/c1-3-4-5-6-16-12-10(13(17)18-2)7-9(14)8-11(12)15/h7-8,16H,3-6H2,1-2H3
InChIKeyUWSPICGWWMARPU-UHFFFAOYSA-N
XLogP4.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-(pentylamino)benzoate?
The IUPAC name of methyl 3,5-dibromo-2-(pentylamino)benzoate (CID 43828777) is methyl 3,5-dibromo-2-(pentylamino)benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-(pentylamino)benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-(pentylamino)benzoate is CCCCCNc1c(Br)cc(Br)cc1C(=O)OC.
What is the InChIKey of methyl 3,5-dibromo-2-(pentylamino)benzoate?
The InChIKey is UWSPICGWWMARPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2/c1-3-4-5-6-16-12-10(13(17)18-2)7-9(14)8-11(12)15/h7-8,16H,3-6H2,1-2H3.
What are the key properties of methyl 3,5-dibromo-2-(pentylamino)benzoate?
methyl 3,5-dibromo-2-(pentylamino)benzoate has a molecular weight of 379.09 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-(pentylamino)benzoate is sourced from PubChem (CID 43828777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).