3-(3-amino-4-bromophenyl)-1,1-diethylurea

C11H16BrN3O — CID 79767901

IUPAC3-(3-amino-4-bromophenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(Br)c(N)c1
InChIInChI=1S/C11H16BrN3O/c1-3-15(4-2)11(16)14-8-5-6-9(12)10(13)7-8/h5-7H,3-4,13H2,1-2H3,(H,14,16)
InChIKeySWYJZDDUQIMAPO-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.90
Rot. Bonds3

About 3-(3-amino-4-bromophenyl)-1,1-diethylurea

3-(3-amino-4-bromophenyl)-1,1-diethylurea (PubChem CID 79767901) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-(3-amino-4-bromophenyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(3-amino-4-bromophenyl)-1,1-diethylurea
PubChem CID79767901
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name3-(3-amino-4-bromophenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(Br)c(N)c1
InChIInChI=1S/C11H16BrN3O/c1-3-15(4-2)11(16)14-8-5-6-9(12)10(13)7-8/h5-7H,3-4,13H2,1-2H3,(H,14,16)
InChIKeySWYJZDDUQIMAPO-UHFFFAOYSA-N
XLogP2.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79154112
N-(3-amino-4-bromophenyl)butanamide
CID 79768270
2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296697
3-[4-(aminomethyl)phenyl]-1,1-diethylurea
CID 43133027
1,1-diethyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 79161967
2-bromo-5-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
CID 115296787
3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107614607
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea
CID 47223959
3-(2,3-dimethylquinoxalin-6-yl)-1,1-diethylurea
CID 108885600
3-(2-amino-4-hydroxyphenyl)-1,1-diethylurea
CID 107698052
3-(3-carbamothioylphenyl)-1,1-diethylurea
CID 79162256
3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 61117454

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-bromophenyl)-1,1-diethylurea?
The IUPAC name of 3-(3-amino-4-bromophenyl)-1,1-diethylurea (CID 79767901) is 3-(3-amino-4-bromophenyl)-1,1-diethylurea.
What is the SMILES notation for 3-(3-amino-4-bromophenyl)-1,1-diethylurea?
The canonical SMILES for 3-(3-amino-4-bromophenyl)-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(Br)c(N)c1.
What is the InChIKey of 3-(3-amino-4-bromophenyl)-1,1-diethylurea?
The InChIKey is SWYJZDDUQIMAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-3-15(4-2)11(16)14-8-5-6-9(12)10(13)7-8/h5-7H,3-4,13H2,1-2H3,(H,14,16).
What are the key properties of 3-(3-amino-4-bromophenyl)-1,1-diethylurea?
3-(3-amino-4-bromophenyl)-1,1-diethylurea has a molecular weight of 286.17 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-bromophenyl)-1,1-diethylurea is sourced from PubChem (CID 79767901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).