3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea

C12H16BrClN2O — CID 104724253

IUPAC3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C12H16BrClN2O/c1-4-16(5-2)12(17)15-11-7-10(14)8(3)6-9(11)13/h6-7H,4-5H2,1-3H3,(H,15,17)
InChIKeyJBLNWBYGJOIVMP-UHFFFAOYSA-N
MW319.63 g/mol
LogP4.28
Rot. Bonds3

About 3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea

3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea (PubChem CID 104724253) has the molecular formula C12H16BrClN2O and a molecular weight of 319.63 g/mol. Its IUPAC name is 3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea
PubChem CID104724253
Molecular FormulaC12H16BrClN2O
Molecular Weight319.63 g/mol
Exact Mass318.01
IUPAC Name3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C12H16BrClN2O/c1-4-16(5-2)12(17)15-11-7-10(14)8(3)6-9(11)13/h6-7H,4-5H2,1-3H3,(H,15,17)
InChIKeyJBLNWBYGJOIVMP-UHFFFAOYSA-N
XLogP4.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-bromo-5-chloro-4-methylphenyl)-1-ethyl-1-methylurea
CID 104724220
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723589
N-(2-bromo-5-chloro-4-methylphenyl)-2-propylpentanamide
CID 113445559
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723691
N-(2-bromo-5-chloro-4-methylphenyl)hexanamide
CID 104724053
3-(2,4-dibromo-5-methoxyphenyl)-1,1-diethylurea
CID 103412392
N-(2-bromo-5-chloro-4-methylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 104723119
N-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynamide
CID 104723899
2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetic acid
CID 104724802
N-(2-bromo-5-chloro-4-methylphenyl)-2,4-dimethylbenzamide
CID 104724000
2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-2-methylpentanamide
CID 113445510

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea?
The IUPAC name of 3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea (CID 104724253) is 3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea.
What is the SMILES notation for 3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea?
The canonical SMILES for 3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea is CCN(CC)C(=O)Nc1cc(Cl)c(C)cc1Br.
What is the InChIKey of 3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea?
The InChIKey is JBLNWBYGJOIVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O/c1-4-16(5-2)12(17)15-11-7-10(14)8(3)6-9(11)13/h6-7H,4-5H2,1-3H3,(H,15,17).
What are the key properties of 3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea?
3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea has a molecular weight of 319.63 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea is sourced from PubChem (CID 104724253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).