2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde

C11H14BrNO2 — CID 166649761

IUPAC2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde
SMILESCNc1c(C)cc(OC)c(Br)c1CC=O
InChIInChI=1S/C11H14BrNO2/c1-7-6-9(15-3)10(12)8(4-5-14)11(7)13-2/h5-6,13H,4H2,1-3H3
InChIKeyMSSQWEFPUDYFNS-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.55
Rot. Bonds4

About 2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde

2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde (PubChem CID 166649761) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde
PubChem CID166649761
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde
SMILESCNc1c(C)cc(OC)c(Br)c1CC=O
InChIInChI=1S/C11H14BrNO2/c1-7-6-9(15-3)10(12)8(4-5-14)11(7)13-2/h5-6,13H,4H2,1-3H3
InChIKeyMSSQWEFPUDYFNS-UHFFFAOYSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde?
The IUPAC name of 2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde (CID 166649761) is 2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde.
What is the SMILES notation for 2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde?
The canonical SMILES for 2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde is CNc1c(C)cc(OC)c(Br)c1CC=O.
What is the InChIKey of 2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde?
The InChIKey is MSSQWEFPUDYFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-7-6-9(15-3)10(12)8(4-5-14)11(7)13-2/h5-6,13H,4H2,1-3H3.
What are the key properties of 2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde?
2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde has a molecular weight of 272.14 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-methoxy-5-methyl-6-(methylamino)phenyl]acetaldehyde is sourced from PubChem (CID 166649761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).