3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea

C13H17BrN2O2 — CID 111859004

IUPAC3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
SMILESCN(CC(O)C1CC1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C13H17BrN2O2/c1-16(8-12(17)9-6-7-9)13(18)15-11-5-3-2-4-10(11)14/h2-5,9,12,17H,6-8H2,1H3,(H,15,18)
InChIKeyOPVLWCCKFIVSQA-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.68
Rot. Bonds4

About 3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea

3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea (PubChem CID 111859004) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
PubChem CID111859004
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
SMILESCN(CC(O)C1CC1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C13H17BrN2O2/c1-16(8-12(17)9-6-7-9)13(18)15-11-5-3-2-4-10(11)14/h2-5,9,12,17H,6-8H2,1H3,(H,15,18)
InChIKeyOPVLWCCKFIVSQA-UHFFFAOYSA-N
XLogP2.68
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromophenyl)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]acetamide
CID 111858986
1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea
CID 111859091
3-(4-bromo-3-methoxyphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859315
3-(2-bromophenyl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91905253
3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859220
3-(2-bromophenyl)-1-cyclohexyl-1-methylurea
CID 108868725
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[4-(methylsulfanylmethyl)phenyl]urea
CID 111859231
N-(2-bromophenyl)-2-(1-cyclopropylethylamino)acetamide
CID 43401788
3-(2-cyclobutyl-1-phenylethyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 110012924
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
CID 111859176
2-[(2-bromophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 54978712
1-(2-cyclopropyl-2-hydroxyethyl)-3-(1-ethyl-6-oxo-3-pyridinyl)-1-methylurea
CID 111859174

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
The IUPAC name of 3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea (CID 111859004) is 3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea is CN(CC(O)C1CC1)C(=O)Nc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
The InChIKey is OPVLWCCKFIVSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-16(8-12(17)9-6-7-9)13(18)15-11-5-3-2-4-10(11)14/h2-5,9,12,17H,6-8H2,1H3,(H,15,18).
What are the key properties of 3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea has a molecular weight of 313.19 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 111859004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).