2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde

C13H18BrNO2 — CID 115222859

IUPAC2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde
SMILESCOc1c(C)c(C)c(Br)c(C)c1N(C)CC=O
InChIInChI=1S/C13H18BrNO2/c1-8-9(2)13(17-5)12(10(3)11(8)14)15(4)6-7-16/h7H,6H2,1-5H3
InChIKeyZXZSBBUWSPQSKO-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.02
Rot. Bonds4

About 2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde

2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde (PubChem CID 115222859) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde.

Molecular Properties

Compound Name2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde
PubChem CID115222859
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde
SMILESCOc1c(C)c(C)c(Br)c(C)c1N(C)CC=O
InChIInChI=1S/C13H18BrNO2/c1-8-9(2)13(17-5)12(10(3)11(8)14)15(4)6-7-16/h7H,6H2,1-5H3
InChIKeyZXZSBBUWSPQSKO-UHFFFAOYSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(hydrazinylmethyl)-2-methoxy-N,3,4,6-tetramethylaniline
CID 115260712
N-(azetidin-3-ylmethyl)-5-bromo-2-methoxy-N,3,4,6-tetramethylaniline
CID 115207465
(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-methylcarbamic acid
CID 115170804
N-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-hydroxy-N-methylpropanamide
CID 115138956
2-bromo-3,6-dimethoxy-4,5-dimethylbenzaldehyde
CID 11097704
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N',N'-dimethylacetohydrazide
CID 116847529
2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde
CID 11403516
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932278
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)sulfonylethanamine
CID 116853447
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N,N-dimethylethane-1,2-diamine
CID 116855759
N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
CID 115195356
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
CID 116924825

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde?
The IUPAC name of 2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde (CID 115222859) is 2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde.
What is the SMILES notation for 2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde?
The canonical SMILES for 2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde is COc1c(C)c(C)c(Br)c(C)c1N(C)CC=O.
What is the InChIKey of 2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde?
The InChIKey is ZXZSBBUWSPQSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8-9(2)13(17-5)12(10(3)11(8)14)15(4)6-7-16/h7H,6H2,1-5H3.
What are the key properties of 2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde?
2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde has a molecular weight of 300.20 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxy-N,3,4,6-tetramethylanilino)acetaldehyde is sourced from PubChem (CID 115222859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).