3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde

C14H18BrNO4 — CID 79172323

IUPAC3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OCC1CN(C)CCO1
InChIInChI=1S/C14H18BrNO4/c1-16-3-4-19-11(7-16)9-20-14-12(15)5-10(8-17)6-13(14)18-2/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyCLLKCJXQBITBSZ-UHFFFAOYSA-N
MW344.21 g/mol
LogP1.98
Rot. Bonds5

About 3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde

3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde (PubChem CID 79172323) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde
PubChem CID79172323
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OCC1CN(C)CCO1
InChIInChI=1S/C14H18BrNO4/c1-16-3-4-19-11(7-16)9-20-14-12(15)5-10(8-17)6-13(14)18-2/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyCLLKCJXQBITBSZ-UHFFFAOYSA-N
XLogP1.98
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]methanol
CID 79171963
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid
CID 79171337
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde
CID 66417756
3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid
CID 43622570
5-chloro-2-[(4-ethylmorpholin-2-yl)methoxy]-3-methoxybenzaldehyde
CID 104665518
[4-methoxy-3-[(4-methylmorpholin-2-yl)methoxy]phenyl]methanamine
CID 79166947
3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde
CID 54849592
3,4,5-trimethoxy-N-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 110710510
3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde
CID 2219723
3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde
CID 63558544
1-[3-methoxy-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]propan-2-amine
CID 79172506

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde?
The IUPAC name of 3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde (CID 79172323) is 3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde is COc1cc(C=O)cc(Br)c1OCC1CN(C)CCO1.
What is the InChIKey of 3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde?
The InChIKey is CLLKCJXQBITBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-16-3-4-19-11(7-16)9-20-14-12(15)5-10(8-17)6-13(14)18-2/h5-6,8,11H,3-4,7,9H2,1-2H3.
What are the key properties of 3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde?
3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde has a molecular weight of 344.21 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde is sourced from PubChem (CID 79172323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).