1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea

C14H20BrN3O — CID 104814743

IUPAC1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea
SMILESCc1cc(Br)c(NC(=O)NC2CCCCC2)cc1N
InChIInChI=1S/C14H20BrN3O/c1-9-7-11(15)13(8-12(9)16)18-14(19)17-10-5-3-2-4-6-10/h7-8,10H,2-6,16H2,1H3,(H2,17,18,19)
InChIKeyHZLUQUVDKSCJSM-UHFFFAOYSA-N
MW326.24 g/mol
LogP3.79
Rot. Bonds2

About 1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea

1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea (PubChem CID 104814743) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea.

Molecular Properties

Compound Name1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea
PubChem CID104814743
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea
SMILESCc1cc(Br)c(NC(=O)NC2CCCCC2)cc1N
InChIInChI=1S/C14H20BrN3O/c1-9-7-11(15)13(8-12(9)16)18-14(19)17-10-5-3-2-4-6-10/h7-8,10H,2-6,16H2,1H3,(H2,17,18,19)
InChIKeyHZLUQUVDKSCJSM-UHFFFAOYSA-N
XLogP3.79
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-2-bromophenyl)-3-cyclohexylurea
CID 43551414
1-(2-bromophenyl)-3-cyclododecylurea
CID 108868750
1-(2-bromophenyl)-3-cycloheptylurea
CID 3671520
1-(2-amino-4-chlorophenyl)-3-cyclohexylurea
CID 16771427
1-cyclobutyl-3-(2,4-dibromophenyl)urea
CID 115617878
1-(4-chloro-2-methylphenyl)-3-cycloheptylurea
CID 47132649
1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
CID 47132646
1-cyclohexyl-3-[2,5-dichloro-4-(cyclohexylcarbamoylamino)phenyl]urea
CID 4253311
1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea
CID 103582018
1-(2-bromo-5-fluorophenyl)-3-cyclobutylurea
CID 103755930
1-(4-amino-3-bromophenyl)-3-cyclobutylurea
CID 116653685
1-(4-amino-2-methylphenyl)-3-cyclopropylurea
CID 62698146

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea?
The IUPAC name of 1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea (CID 104814743) is 1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea.
What is the SMILES notation for 1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea?
The canonical SMILES for 1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea is Cc1cc(Br)c(NC(=O)NC2CCCCC2)cc1N.
What is the InChIKey of 1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea?
The InChIKey is HZLUQUVDKSCJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-9-7-11(15)13(8-12(9)16)18-14(19)17-10-5-3-2-4-6-10/h7-8,10H,2-6,16H2,1H3,(H2,17,18,19).
What are the key properties of 1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea?
1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea has a molecular weight of 326.24 g/mol, XLogP of 3.79, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-bromo-4-methylphenyl)-3-cyclohexylurea is sourced from PubChem (CID 104814743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).