3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde

C13H17BrClNO2 — CID 22687475

IUPAC3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde
SMILESCCN(CC)CCOc1c(Br)cc(Cl)cc1C=O
InChIInChI=1S/C13H17BrClNO2/c1-3-16(4-2)5-6-18-13-10(9-17)7-11(15)8-12(13)14/h7-9H,3-6H2,1-2H3
InChIKeyYLBBXXBPSTZTDB-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.64
Rot. Bonds7

About 3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde

3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde (PubChem CID 22687475) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde
PubChem CID22687475
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde
SMILESCCN(CC)CCOc1c(Br)cc(Cl)cc1C=O
InChIInChI=1S/C13H17BrClNO2/c1-3-16(4-2)5-6-18-13-10(9-17)7-11(15)8-12(13)14/h7-9H,3-6H2,1-2H3
InChIKeyYLBBXXBPSTZTDB-UHFFFAOYSA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.64
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

3-bromo-5-chloro-2-ethoxybenzaldehyde
CID 22134786
3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde
CID 20990408
3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 22684747
3,5-dibromo-2-propoxybenzaldehyde
CID 2167921
3-(4-chloro-2,6-dimethylphenoxy)-N,N-diethylpropan-1-amine
CID 2249602
2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-N,N-diethylethanamine
CID 2245338
3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)benzaldehyde
CID 20985669
3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline
CID 3024523
3-bromo-2-butoxy-5-tert-butylbenzaldehyde
CID 87533116
N,N-diethyl-2-(2,4,6-trimethylphenoxy)ethanamine
CID 2848079
(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid
CID 22686234
3,5-dichloro-2-(3-methylbutoxy)benzaldehyde
CID 43515922

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde?
The IUPAC name of 3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde (CID 22687475) is 3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde?
The canonical SMILES for 3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde is CCN(CC)CCOc1c(Br)cc(Cl)cc1C=O.
What is the InChIKey of 3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde?
The InChIKey is YLBBXXBPSTZTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-3-16(4-2)5-6-18-13-10(9-17)7-11(15)8-12(13)14/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde?
3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde has a molecular weight of 334.64 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde is sourced from PubChem (CID 22687475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).