1-[2-(2-bromophenyl)ethyl]-3-butylurea

C13H19BrN2O — CID 108888202

IUPAC1-[2-(2-bromophenyl)ethyl]-3-butylurea
SMILESCCCCNC(=O)NCCc1ccccc1Br
InChIInChI=1S/C13H19BrN2O/c1-2-3-9-15-13(17)16-10-8-11-6-4-5-7-12(11)14/h4-7H,2-3,8-10H2,1H3,(H2,15,16,17)
InChIKeyURNTUIMLMHSXOY-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.09
Rot. Bonds6

About 1-[2-(2-bromophenyl)ethyl]-3-butylurea

1-[2-(2-bromophenyl)ethyl]-3-butylurea (PubChem CID 108888202) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)ethyl]-3-butylurea.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)ethyl]-3-butylurea
PubChem CID108888202
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name1-[2-(2-bromophenyl)ethyl]-3-butylurea
SMILESCCCCNC(=O)NCCc1ccccc1Br
InChIInChI=1S/C13H19BrN2O/c1-2-3-9-15-13(17)16-10-8-11-6-4-5-7-12(11)14/h4-7H,2-3,8-10H2,1H3,(H2,15,16,17)
InChIKeyURNTUIMLMHSXOY-UHFFFAOYSA-N
XLogP3.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-bromophenyl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 52797116
1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea
CID 108864921
ethyl 3-[2-(2-bromophenyl)ethylcarbamoylamino]propanoate
CID 108900641
1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea
CID 108910838
1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea
CID 108900661
1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea
CID 108914513
2-(2-bromophenyl)-N-pentylacetamide
CID 113098374
1-butyl-3-[(2-hydroxyphenyl)methyl]urea
CID 115598931
1-[2-(2-bromophenyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea
CID 108911211
1-[2-(2-bromophenyl)ethyl]-3-[4-(diethylamino)phenyl]urea
CID 108900589
4-amino-N-[2-(2-bromophenyl)ethyl]-2-methylbutanamide
CID 115156135
1-[2-(2-bromophenyl)ethyl]-3-(3-methylphenyl)urea
CID 108888015

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-butylurea?
The IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-butylurea (CID 108888202) is 1-[2-(2-bromophenyl)ethyl]-3-butylurea.
What is the SMILES notation for 1-[2-(2-bromophenyl)ethyl]-3-butylurea?
The canonical SMILES for 1-[2-(2-bromophenyl)ethyl]-3-butylurea is CCCCNC(=O)NCCc1ccccc1Br.
What is the InChIKey of 1-[2-(2-bromophenyl)ethyl]-3-butylurea?
The InChIKey is URNTUIMLMHSXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-2-3-9-15-13(17)16-10-8-11-6-4-5-7-12(11)14/h4-7H,2-3,8-10H2,1H3,(H2,15,16,17).
What are the key properties of 1-[2-(2-bromophenyl)ethyl]-3-butylurea?
1-[2-(2-bromophenyl)ethyl]-3-butylurea has a molecular weight of 299.21 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)ethyl]-3-butylurea is sourced from PubChem (CID 108888202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).