1-(2-bromo-4-methylphenyl)-3-butylurea

C12H17BrN2O — CID 28787465

IUPAC1-(2-bromo-4-methylphenyl)-3-butylurea
SMILESCCCCNC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C12H17BrN2O/c1-3-4-7-14-12(16)15-11-6-5-9(2)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)
InChIKeyXQIIXLLPLDFTGZ-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.68
Rot. Bonds4

About 1-(2-bromo-4-methylphenyl)-3-butylurea

1-(2-bromo-4-methylphenyl)-3-butylurea (PubChem CID 28787465) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-butylurea.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-butylurea
PubChem CID28787465
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name1-(2-bromo-4-methylphenyl)-3-butylurea
SMILESCCCCNC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C12H17BrN2O/c1-3-4-7-14-12(16)15-11-6-5-9(2)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)
InChIKeyXQIIXLLPLDFTGZ-UHFFFAOYSA-N
XLogP3.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea
CID 60542899
2-(2-bromo-4-methylanilino)-N-butylpropanamide
CID 43113797
1-(2-bromo-4-methylphenyl)-3-[2-(dimethylamino)ethyl]urea
CID 108988244
1-butyl-3-(2,6-dibromo-4-methylphenyl)urea
CID 115569894
1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea
CID 47133437
1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea
CID 51928198
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 51928325
1-(2-bromo-4-methylphenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 52543091
N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide
CID 108940742
1-butyl-3-(5-methyl-2-nitrophenyl)urea
CID 116657565
1-(2-bromo-4-methylphenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111473082
1-(2-bromo-4-methylphenyl)-3-(2,4-dimethylphenyl)urea
CID 108991303

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-butylurea?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-butylurea (CID 28787465) is 1-(2-bromo-4-methylphenyl)-3-butylurea.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-butylurea?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-butylurea is CCCCNC(=O)Nc1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-butylurea?
The InChIKey is XQIIXLLPLDFTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-3-4-7-14-12(16)15-11-6-5-9(2)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-butylurea?
1-(2-bromo-4-methylphenyl)-3-butylurea has a molecular weight of 285.18 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3-butylurea is sourced from PubChem (CID 28787465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).