2-[2-(2-bromophenyl)ethyl]-3-methylbutanal

C13H17BrO — CID 102391530

IUPAC2-[2-(2-bromophenyl)ethyl]-3-methylbutanal
SMILESCC(C)C(C=O)CCc1ccccc1Br
InChIInChI=1S/C13H17BrO/c1-10(2)12(9-15)8-7-11-5-3-4-6-13(11)14/h3-6,9-10,12H,7-8H2,1-2H3
InChIKeyIRNUEADDKWARCB-UHFFFAOYSA-N
MW269.18 g/mol
LogP3.85
Rot. Bonds5

About 2-[2-(2-bromophenyl)ethyl]-3-methylbutanal

2-[2-(2-bromophenyl)ethyl]-3-methylbutanal (PubChem CID 102391530) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)ethyl]-3-methylbutanal.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)ethyl]-3-methylbutanal
PubChem CID102391530
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name2-[2-(2-bromophenyl)ethyl]-3-methylbutanal
SMILESCC(C)C(C=O)CCc1ccccc1Br
InChIInChI=1S/C13H17BrO/c1-10(2)12(9-15)8-7-11-5-3-4-6-13(11)14/h3-6,9-10,12H,7-8H2,1-2H3
InChIKeyIRNUEADDKWARCB-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)ethyl]-3-methylbutanal?
The IUPAC name of 2-[2-(2-bromophenyl)ethyl]-3-methylbutanal (CID 102391530) is 2-[2-(2-bromophenyl)ethyl]-3-methylbutanal.
What is the SMILES notation for 2-[2-(2-bromophenyl)ethyl]-3-methylbutanal?
The canonical SMILES for 2-[2-(2-bromophenyl)ethyl]-3-methylbutanal is CC(C)C(C=O)CCc1ccccc1Br.
What is the InChIKey of 2-[2-(2-bromophenyl)ethyl]-3-methylbutanal?
The InChIKey is IRNUEADDKWARCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-10(2)12(9-15)8-7-11-5-3-4-6-13(11)14/h3-6,9-10,12H,7-8H2,1-2H3.
What are the key properties of 2-[2-(2-bromophenyl)ethyl]-3-methylbutanal?
2-[2-(2-bromophenyl)ethyl]-3-methylbutanal has a molecular weight of 269.18 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)ethyl]-3-methylbutanal is sourced from PubChem (CID 102391530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).