3-(4-bromophenyl)-1-tert-butyl-1-ethylurea

C13H19BrN2O — CID 108869301

IUPAC3-(4-bromophenyl)-1-tert-butyl-1-ethylurea
SMILESCCN(C(=O)Nc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C13H19BrN2O/c1-5-16(13(2,3)4)12(17)15-11-8-6-10(14)7-9-11/h6-9H,5H2,1-4H3,(H,15,17)
InChIKeyLVWUUUBPWZCVDL-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.10
Rot. Bonds2

About 3-(4-bromophenyl)-1-tert-butyl-1-ethylurea

3-(4-bromophenyl)-1-tert-butyl-1-ethylurea (PubChem CID 108869301) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-tert-butyl-1-ethylurea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-tert-butyl-1-ethylurea
PubChem CID108869301
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name3-(4-bromophenyl)-1-tert-butyl-1-ethylurea
SMILESCCN(C(=O)Nc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C13H19BrN2O/c1-5-16(13(2,3)4)12(17)15-11-8-6-10(14)7-9-11/h6-9H,5H2,1-4H3,(H,15,17)
InChIKeyLVWUUUBPWZCVDL-UHFFFAOYSA-N
XLogP4.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-tert-butyl-1-ethylurea?
The IUPAC name of 3-(4-bromophenyl)-1-tert-butyl-1-ethylurea (CID 108869301) is 3-(4-bromophenyl)-1-tert-butyl-1-ethylurea.
What is the SMILES notation for 3-(4-bromophenyl)-1-tert-butyl-1-ethylurea?
The canonical SMILES for 3-(4-bromophenyl)-1-tert-butyl-1-ethylurea is CCN(C(=O)Nc1ccc(Br)cc1)C(C)(C)C.
What is the InChIKey of 3-(4-bromophenyl)-1-tert-butyl-1-ethylurea?
The InChIKey is LVWUUUBPWZCVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-5-16(13(2,3)4)12(17)15-11-8-6-10(14)7-9-11/h6-9H,5H2,1-4H3,(H,15,17).
What are the key properties of 3-(4-bromophenyl)-1-tert-butyl-1-ethylurea?
3-(4-bromophenyl)-1-tert-butyl-1-ethylurea has a molecular weight of 299.21 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-tert-butyl-1-ethylurea is sourced from PubChem (CID 108869301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).