3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea

C15H21BrN2O2 — CID 51108212

IUPAC3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
SMILESCc1cc(Br)cc(C)c1NC(=O)N(C)CC1CCCO1
InChIInChI=1S/C15H21BrN2O2/c1-10-7-12(16)8-11(2)14(10)17-15(19)18(3)9-13-5-4-6-20-13/h7-8,13H,4-6,9H2,1-3H3,(H,17,19)
InChIKeyFJQOETOLFLVJAC-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.71
Rot. Bonds3

About 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea

3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea (PubChem CID 51108212) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
PubChem CID51108212
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
SMILESCc1cc(Br)cc(C)c1NC(=O)N(C)CC1CCCO1
InChIInChI=1S/C15H21BrN2O2/c1-10-7-12(16)8-11(2)14(10)17-15(19)18(3)9-13-5-4-6-20-13/h7-8,13H,4-6,9H2,1-3H3,(H,17,19)
InChIKeyFJQOETOLFLVJAC-UHFFFAOYSA-N
XLogP3.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 51094112
5-hydroxy-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]benzoic acid
CID 61435976
1,3-dimethyl-1-(oxolan-2-ylmethyl)urea
CID 115590472
N-(4-bromo-2,6-dimethylphenyl)-3-(oxan-2-yl)propanamide
CID 63939813
3-[(1R)-1-(4-bromophenyl)ethyl]-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 122150742
1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95280116
5-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63158181
1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 110749026
1-methyl-3-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95259007
N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 99700386
4-bromo-N-methyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 61244501
3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61174521

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea (CID 51108212) is 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea is Cc1cc(Br)cc(C)c1NC(=O)N(C)CC1CCCO1.
What is the InChIKey of 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea?
The InChIKey is FJQOETOLFLVJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-10-7-12(16)8-11(2)14(10)17-15(19)18(3)9-13-5-4-6-20-13/h7-8,13H,4-6,9H2,1-3H3,(H,17,19).
What are the key properties of 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea?
3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea has a molecular weight of 341.25 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 51108212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).