1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea

C13H19BrN2O — CID 3791279

IUPAC1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea
SMILESCC(NC(=O)Nc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C13H19BrN2O/c1-9(13(2,3)4)15-12(17)16-11-7-5-10(14)6-8-11/h5-9H,1-4H3,(H2,15,16,17)
InChIKeyACZYGVBVHCQBDF-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.01
Rot. Bonds2

About 1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea

1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea (PubChem CID 3791279) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea
PubChem CID3791279
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea
SMILESCC(NC(=O)Nc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C13H19BrN2O/c1-9(13(2,3)4)15-12(17)16-11-7-5-10(14)6-8-11/h5-9H,1-4H3,(H2,15,16,17)
InChIKeyACZYGVBVHCQBDF-UHFFFAOYSA-N
XLogP4.01
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea (CID 3791279) is 1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea is CC(NC(=O)Nc1ccc(Br)cc1)C(C)(C)C.
What is the InChIKey of 1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea?
The InChIKey is ACZYGVBVHCQBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-9(13(2,3)4)15-12(17)16-11-7-5-10(14)6-8-11/h5-9H,1-4H3,(H2,15,16,17).
What are the key properties of 1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea?
1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea has a molecular weight of 299.21 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea is sourced from PubChem (CID 3791279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).