1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

C15H23BrN2O2 — CID 111473086

IUPAC1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCc1ccc(NC(=O)NCC(C)(C)CC(C)O)c(Br)c1
InChIInChI=1S/C15H23BrN2O2/c1-10-5-6-13(12(16)7-10)18-14(20)17-9-15(3,4)8-11(2)19/h5-7,11,19H,8-9H2,1-4H3,(H2,17,18,20)
InChIKeyHDIKVMMPESJMDZ-UHFFFAOYSA-N
MW343.27 g/mol
LogP3.68
Rot. Bonds5

About 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111473086) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111473086
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCc1ccc(NC(=O)NCC(C)(C)CC(C)O)c(Br)c1
InChIInChI=1S/C15H23BrN2O2/c1-10-5-6-13(12(16)7-10)18-14(20)17-9-15(3,4)8-11(2)19/h5-7,11,19H,8-9H2,1-4H3,(H2,17,18,20)
InChIKeyHDIKVMMPESJMDZ-UHFFFAOYSA-N
XLogP3.68
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473854
1-(3-bromo-2-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474479
1-(3-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473570
1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474799
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761
N-(2-bromo-4-methylphenyl)-2-chloropropanamide
CID 18877665
1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474307
1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea
CID 111479334
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474580
1-(2-bromo-4-methylphenyl)-3-butylurea
CID 28787465
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-2-methylpropanamide
CID 113000553
1-(2-bromo-4-methylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 47195659

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111473086) is 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is Cc1ccc(NC(=O)NCC(C)(C)CC(C)O)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is HDIKVMMPESJMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-10-5-6-13(12(16)7-10)18-14(20)17-9-15(3,4)8-11(2)19/h5-7,11,19H,8-9H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 343.27 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111473086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).