3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea

C14H21BrN2O3 — CID 84598896

IUPAC3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea
SMILESCc1ccc(Br)c(NC(=O)N(C)CC(C)(CO)CO)c1
InChIInChI=1S/C14H21BrN2O3/c1-10-4-5-11(15)12(6-10)16-13(20)17(3)7-14(2,8-18)9-19/h4-6,18-19H,7-9H2,1-3H3,(H,16,20)
InChIKeyLFPMKVRJBVZLTM-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.21
Rot. Bonds5

About 3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea

3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea (PubChem CID 84598896) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea.

Molecular Properties

Compound Name3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea
PubChem CID84598896
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea
SMILESCc1ccc(Br)c(NC(=O)N(C)CC(C)(CO)CO)c1
InChIInChI=1S/C14H21BrN2O3/c1-10-4-5-11(15)12(6-10)16-13(20)17(3)7-14(2,8-18)9-19/h4-6,18-19H,7-9H2,1-3H3,(H,16,20)
InChIKeyLFPMKVRJBVZLTM-UHFFFAOYSA-N
XLogP2.21
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea?
The IUPAC name of 3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea (CID 84598896) is 3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea.
What is the SMILES notation for 3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea?
The canonical SMILES for 3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea is Cc1ccc(Br)c(NC(=O)N(C)CC(C)(CO)CO)c1.
What is the InChIKey of 3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea?
The InChIKey is LFPMKVRJBVZLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-10-4-5-11(15)12(6-10)16-13(20)17(3)7-14(2,8-18)9-19/h4-6,18-19H,7-9H2,1-3H3,(H,16,20).
What are the key properties of 3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea?
3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea has a molecular weight of 345.24 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea is sourced from PubChem (CID 84598896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).