3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea

C12H17Br2N3O — CID 113483311

IUPAC3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCc1ccc(Br)c(Br)c1
InChIInChI=1S/C12H17Br2N3O/c1-17(2)12(18)16-6-5-15-8-9-3-4-10(13)11(14)7-9/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyZIVGPUDHTBRJOW-UHFFFAOYSA-N
MW379.10 g/mol
LogP2.57
Rot. Bonds5

About 3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea

3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea (PubChem CID 113483311) has the molecular formula C12H17Br2N3O and a molecular weight of 379.10 g/mol. Its IUPAC name is 3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea
PubChem CID113483311
Molecular FormulaC12H17Br2N3O
Molecular Weight379.10 g/mol
Exact Mass376.97
IUPAC Name3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCc1ccc(Br)c(Br)c1
InChIInChI=1S/C12H17Br2N3O/c1-17(2)12(18)16-6-5-15-8-9-3-4-10(13)11(14)7-9/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyZIVGPUDHTBRJOW-UHFFFAOYSA-N
XLogP2.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.10
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116397
3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116011
3-[2-[(4-methoxy-3-methylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83117123
3-[2-[(3-ethoxy-4-hydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83110402
3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea
CID 83112303
methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate
CID 83109550
2-[(3,4-dibromophenyl)methylamino]ethanol
CID 75525100
N-[(3,4-dibromophenyl)methyl]ethanamine
CID 115692981
3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 102837191
2-[(4-bromo-3-methylphenyl)methylamino]ethylurea
CID 83109757
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
CID 103778467
N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 81002137

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea (CID 113483311) is 3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNCc1ccc(Br)c(Br)c1.
What is the InChIKey of 3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea?
The InChIKey is ZIVGPUDHTBRJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2N3O/c1-17(2)12(18)16-6-5-15-8-9-3-4-10(13)11(14)7-9/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,18).
What are the key properties of 3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea?
3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea has a molecular weight of 379.10 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 113483311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).