3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde

C14H20BrNO2 — CID 114062183

IUPAC3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde
SMILESCOCCN(CC(C)C)c1ccc(C=O)cc1Br
InChIInChI=1S/C14H20BrNO2/c1-11(2)9-16(6-7-18-3)14-5-4-12(10-17)8-13(14)15/h4-5,8,10-11H,6-7,9H2,1-3H3
InChIKeyQKSKMAFQHNAMBX-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.37
Rot. Bonds7

About 3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde

3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde (PubChem CID 114062183) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde
PubChem CID114062183
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde
SMILESCOCCN(CC(C)C)c1ccc(C=O)cc1Br
InChIInChI=1S/C14H20BrNO2/c1-11(2)9-16(6-7-18-3)14-5-4-12(10-17)8-13(14)15/h4-5,8,10-11H,6-7,9H2,1-3H3
InChIKeyQKSKMAFQHNAMBX-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.37
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

1-[3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]phenyl]ethanol
CID 62908872
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde
CID 114062178
4-[2-methoxyethyl(propan-2-yl)amino]-3-methylbenzaldehyde
CID 82951138
4-[ethyl(2-methylpropyl)amino]-3-methylbenzaldehyde
CID 62122123
3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde
CID 103339505
3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
3-bromo-4-(4-methylpentoxy)benzaldehyde
CID 83156913
3-fluoro-4-[2-methoxyethyl(methyl)amino]benzaldehyde
CID 61427708
3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
CID 63088651
4-(chloromethyl)-N-(2-methoxyethyl)-2-methyl-N-(2-methylpropyl)aniline
CID 62123152
3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661522
1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol
CID 113467856

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde?
The IUPAC name of 3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde (CID 114062183) is 3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde.
What is the SMILES notation for 3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde?
The canonical SMILES for 3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde is COCCN(CC(C)C)c1ccc(C=O)cc1Br.
What is the InChIKey of 3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde?
The InChIKey is QKSKMAFQHNAMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-11(2)9-16(6-7-18-3)14-5-4-12(10-17)8-13(14)15/h4-5,8,10-11H,6-7,9H2,1-3H3.
What are the key properties of 3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde?
3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde has a molecular weight of 314.22 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde is sourced from PubChem (CID 114062183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).