methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate

C15H19Br2NO2 — CID 64501332

IUPACmethyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate
SMILESCCC1CCC(Nc2c(Br)cc(Br)cc2C(=O)OC)C1
InChIInChI=1S/C15H19Br2NO2/c1-3-9-4-5-11(6-9)18-14-12(15(19)20-2)7-10(16)8-13(14)17/h7-9,11,18H,3-6H2,1-2H3
InChIKeySQOYXOBJRKJGAV-UHFFFAOYSA-N
MW405.13 g/mol
LogP4.99
Rot. Bonds4

About methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate

methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate (PubChem CID 64501332) has the molecular formula C15H19Br2NO2 and a molecular weight of 405.13 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate
PubChem CID64501332
Molecular FormulaC15H19Br2NO2
Molecular Weight405.13 g/mol
Exact Mass402.98
IUPAC Namemethyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate
SMILESCCC1CCC(Nc2c(Br)cc(Br)cc2C(=O)OC)C1
InChIInChI=1S/C15H19Br2NO2/c1-3-9-4-5-11(6-9)18-14-12(15(19)20-2)7-10(16)8-13(14)17/h7-9,11,18H,3-6H2,1-2H3
InChIKeySQOYXOBJRKJGAV-UHFFFAOYSA-N
XLogP4.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.13
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,6-tribromo-N-(3-ethylcyclopentyl)aniline
CID 64501872
methyl 3,5-dibromo-2-(cyclooctylamino)benzoate
CID 63451936
methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate
CID 79731064
methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate
CID 63451581
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
2,5-dibromo-N-(3-ethylcyclopentyl)aniline
CID 64501925
methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81412150
methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate
CID 116676063
methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate
CID 79345517
methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate
CID 63452023
methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569354

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate?
The IUPAC name of methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate (CID 64501332) is methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate is CCC1CCC(Nc2c(Br)cc(Br)cc2C(=O)OC)C1.
What is the InChIKey of methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate?
The InChIKey is SQOYXOBJRKJGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO2/c1-3-9-4-5-11(6-9)18-14-12(15(19)20-2)7-10(16)8-13(14)17/h7-9,11,18H,3-6H2,1-2H3.
What are the key properties of methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate?
methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate has a molecular weight of 405.13 g/mol, XLogP of 4.99, 4 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-[(3-ethylcyclopentyl)amino]benzoate is sourced from PubChem (CID 64501332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).