1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea

C15H21BrN2O2 — CID 111636925

IUPAC1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
SMILESCc1c(Br)cccc1NC(=O)NC1CCCCC1CO
InChIInChI=1S/C15H21BrN2O2/c1-10-12(16)6-4-8-13(10)17-15(20)18-14-7-3-2-5-11(14)9-19/h4,6,8,11,14,19H,2-3,5,7,9H2,1H3,(H2,17,18,20)
InChIKeyZBNYVEQXDNVWTR-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.43
Rot. Bonds3

About 1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea

1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea (PubChem CID 111636925) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
PubChem CID111636925
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
SMILESCc1c(Br)cccc1NC(=O)NC1CCCCC1CO
InChIInChI=1S/C15H21BrN2O2/c1-10-12(16)6-4-8-13(10)17-15(20)18-14-7-3-2-5-11(14)9-19/h4,6,8,11,14,19H,2-3,5,7,9H2,1H3,(H2,17,18,20)
InChIKeyZBNYVEQXDNVWTR-UHFFFAOYSA-N
XLogP3.43
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dimethylphenyl)-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea
CID 96569546
1-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-methyl-4-pyridinyl)urea
CID 97331929
2-bromo-6-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 106361705
1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 111630138
N-(3-bromo-2-methylphenyl)cyclopentanecarboxamide
CID 103639120
1-[2-(hydroxymethyl)cyclohexyl]-3-(2-methoxy-5-methylphenyl)urea
CID 111636078
1-(4-ethoxy-2-methylphenyl)-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea
CID 96525276
1-(4-ethoxy-2-methylphenyl)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea
CID 96525275
1-(3-bromo-2-methylphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103751
1-(4-chlorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 103716143
1-[(2-ethylphenyl)methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111631134
N-(3-bromo-2-methylphenyl)-2-hydroxyacetamide
CID 123237382

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea (CID 111636925) is 1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea is Cc1c(Br)cccc1NC(=O)NC1CCCCC1CO.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea?
The InChIKey is ZBNYVEQXDNVWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-10-12(16)6-4-8-13(10)17-15(20)18-14-7-3-2-5-11(14)9-19/h4,6,8,11,14,19H,2-3,5,7,9H2,1H3,(H2,17,18,20).
What are the key properties of 1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea?
1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea has a molecular weight of 341.25 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea is sourced from PubChem (CID 111636925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).