1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea

C12H18N2O2 — CID 134117770

IUPAC1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(CC(C)C)c1O
InChIInChI=1S/C12H18N2O2/c1-8(2)7-9-5-4-6-10(11(9)15)14-12(16)13-3/h4-6,8,15H,7H2,1-3H3,(H2,13,14,16)
InChIKeyITBCUKPUFWOVPT-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.34
Rot. Bonds3

About 1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea

1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea (PubChem CID 134117770) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea
PubChem CID134117770
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(CC(C)C)c1O
InChIInChI=1S/C12H18N2O2/c1-8(2)7-9-5-4-6-10(11(9)15)14-12(16)13-3/h4-6,8,15H,7H2,1-3H3,(H2,13,14,16)
InChIKeyITBCUKPUFWOVPT-UHFFFAOYSA-N
XLogP2.34
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea?
The IUPAC name of 1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea (CID 134117770) is 1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea.
What is the SMILES notation for 1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea?
The canonical SMILES for 1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea is CNC(=O)Nc1cccc(CC(C)C)c1O.
What is the InChIKey of 1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea?
The InChIKey is ITBCUKPUFWOVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(2)7-9-5-4-6-10(11(9)15)14-12(16)13-3/h4-6,8,15H,7H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea?
1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea has a molecular weight of 222.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(2-methylpropyl)phenyl]-3-methylurea is sourced from PubChem (CID 134117770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).