ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate

C16H20BrNO2 — CID 43684353

IUPACethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C2CC2)C2CC2)c(Br)c1
InChIInChI=1S/C16H20BrNO2/c1-2-20-16(19)12-7-8-14(13(17)9-12)18-15(10-3-4-10)11-5-6-11/h7-11,15,18H,2-6H2,1H3
InChIKeyQERFOZITKALWBM-UHFFFAOYSA-N
MW338.25 g/mol
LogP4.23
Rot. Bonds6

About ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate

ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate (PubChem CID 43684353) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate
PubChem CID43684353
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Nameethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C2CC2)C2CC2)c(Br)c1
InChIInChI=1S/C16H20BrNO2/c1-2-20-16(19)12-7-8-14(13(17)9-12)18-15(10-3-4-10)11-5-6-11/h7-11,15,18H,2-6H2,1H3
InChIKeyQERFOZITKALWBM-UHFFFAOYSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate
CID 43781192
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
ethyl 3-bromo-4-(1-phenylethylamino)benzoate
CID 43684354
ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
CID 62700620
ethyl 3-bromo-4-(octan-2-ylamino)benzoate
CID 63431032
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62656162
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate
CID 62976697

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate (CID 43684353) is ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate is CCOC(=O)c1ccc(NC(C2CC2)C2CC2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate?
The InChIKey is QERFOZITKALWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-2-20-16(19)12-7-8-14(13(17)9-12)18-15(10-3-4-10)11-5-6-11/h7-11,15,18H,2-6H2,1H3.
What are the key properties of ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate?
ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate has a molecular weight of 338.25 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate is sourced from PubChem (CID 43684353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).