3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde

C15H22BrNO — CID 114062178

IUPAC3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde
SMILESCCC(CC)CN(CC)c1ccc(C=O)cc1Br
InChIInChI=1S/C15H22BrNO/c1-4-12(5-2)10-17(6-3)15-8-7-13(11-18)9-14(15)16/h7-9,11-12H,4-6,10H2,1-3H3
InChIKeyYCSZRNQIUCBBLK-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.52
Rot. Bonds7

About 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde

3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde (PubChem CID 114062178) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde
PubChem CID114062178
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde
SMILESCCC(CC)CN(CC)c1ccc(C=O)cc1Br
InChIInChI=1S/C15H22BrNO/c1-4-12(5-2)10-17(6-3)15-8-7-13(11-18)9-14(15)16/h7-9,11-12H,4-6,10H2,1-3H3
InChIKeyYCSZRNQIUCBBLK-UHFFFAOYSA-N
XLogP4.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63541259
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
CID 82804039
4-[ethyl(2-methylpropyl)amino]-3-methylbenzaldehyde
CID 62122123
3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde
CID 114062183
4-chloro-2-[ethyl(2-ethylbutyl)amino]benzaldehyde
CID 114844073
4-[ethyl(2-ethylhexyl)amino]benzaldehyde
CID 87492667
3-bromo-4-pentan-3-ylbenzaldehyde
CID 83844091
2-chloro-6-[ethyl(2-ethylbutyl)amino]benzaldehyde
CID 63536486
3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde
CID 114062253
2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline
CID 114054619
4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2-methylbutyl)aniline
CID 79476860
1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone
CID 55132067

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde?
The IUPAC name of 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde (CID 114062178) is 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde.
What is the SMILES notation for 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde?
The canonical SMILES for 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde is CCC(CC)CN(CC)c1ccc(C=O)cc1Br.
What is the InChIKey of 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde?
The InChIKey is YCSZRNQIUCBBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-4-12(5-2)10-17(6-3)15-8-7-13(11-18)9-14(15)16/h7-9,11-12H,4-6,10H2,1-3H3.
What are the key properties of 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde?
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde has a molecular weight of 312.25 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde is sourced from PubChem (CID 114062178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).