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

C12H17BrN4O3 — CID 83116397

IUPAC3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN4O3/c1-16(2)12(18)15-6-5-14-8-9-3-4-10(13)11(7-9)17(19)20/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,18)
InChIKeyVBWBOJJEGHYMIZ-UHFFFAOYSA-N
MW345.20 g/mol
LogP1.72
Rot. Bonds6

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

3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea (PubChem CID 83116397) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is 3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
PubChem CID83116397
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Name3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN4O3/c1-16(2)12(18)15-6-5-14-8-9-3-4-10(13)11(7-9)17(19)20/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,18)
InChIKeyVBWBOJJEGHYMIZ-UHFFFAOYSA-N
XLogP1.72
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 113483311
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 60663638
3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116011
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
N-[(4-bromo-3-nitrophenyl)methyl]-3-fluoropropan-1-amine
CID 115733081
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
CID 43777311
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 43434700
N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 115699272

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea (CID 83116397) is 3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea?
The InChIKey is VBWBOJJEGHYMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c1-16(2)12(18)15-6-5-14-8-9-3-4-10(13)11(7-9)17(19)20/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,18).
What are the key properties of 3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea?
3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea has a molecular weight of 345.20 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83116397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).