1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea

C15H23ClN2O2 — CID 10086074

IUPAC1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C15H23ClN2O2/c1-14(2,3)9-15(4,5)18-13(20)17-10-6-7-12(19)11(16)8-10/h6-8,19H,9H2,1-5H3,(H2,17,18,20)
InChIKeyOOTBFSKRUKIURR-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.38
Rot. Bonds3

About 1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea

1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 10086074) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID10086074
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C15H23ClN2O2/c1-14(2,3)9-15(4,5)18-13(20)17-10-6-7-12(19)11(16)8-10/h6-8,19H,9H2,1-5H3,(H2,17,18,20)
InChIKeyOOTBFSKRUKIURR-UHFFFAOYSA-N
XLogP4.38
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 10245038
1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea
CID 66653179
1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652237
1-(3H-benzimidazol-5-yl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108885927
1-(3-chloro-4-hydroxyphenyl)-3-(4-methoxyphenyl)urea
CID 64788507
[3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate
CID 108865245
methyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 18932212
1-(3-chloro-4-propan-2-yloxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111925980
1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea
CID 87654943
4-[(3-chloro-4-methoxyphenyl)carbamoylamino]-N,4-dimethylpentanamide
CID 74235615

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea (CID 10086074) is 1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea is CC(C)(C)CC(C)(C)NC(=O)Nc1ccc(O)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is OOTBFSKRUKIURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-14(2,3)9-15(4,5)18-13(20)17-10-6-7-12(19)11(16)8-10/h6-8,19H,9H2,1-5H3,(H2,17,18,20).
What are the key properties of 1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea?
1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 298.81 g/mol, XLogP of 4.38, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 10086074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).