6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde

C13H16BrNO4 — CID 53474473

IUPAC6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde
SMILESCOc1c(O)c(CN2CCOCC2)cc(Br)c1C=O
InChIInChI=1S/C13H16BrNO4/c1-18-13-10(8-16)11(14)6-9(12(13)17)7-15-2-4-19-5-3-15/h6,8,17H,2-5,7H2,1H3
InChIKeySFIMRWBGFSRCTE-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.81
Rot. Bonds4

About 6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde

6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde (PubChem CID 53474473) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde
PubChem CID53474473
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde
SMILESCOc1c(O)c(CN2CCOCC2)cc(Br)c1C=O
InChIInChI=1S/C13H16BrNO4/c1-18-13-10(8-16)11(14)6-9(12(13)17)7-15-2-4-19-5-3-15/h6,8,17H,2-5,7H2,1H3
InChIKeySFIMRWBGFSRCTE-UHFFFAOYSA-N
XLogP1.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde
CID 100998969
2-methoxy-4-methyl-6-(morpholin-4-ylmethyl)phenol
CID 58662167
methanol;3-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde
CID 143409868
4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
CID 10462009
2,3,4-trimethoxy-6-[4-(morpholin-4-ylmethyl)phenyl]benzaldehyde
CID 39234415
2,6-bis(morpholin-4-ylmethyl)-4-propan-2-ylphenol
CID 3338042
4-[(2,3,4-trimethoxyphenyl)methyl]morpholine
CID 782614
4-bromo-2-hydroxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 66611704
[6,7-dimethoxy-2-(morpholin-4-ylmethyl)-1-benzofuran-4-yl]methanol
CID 22180813
2-hydroxy-3-methyl-5-(morpholin-4-ylmethyl)benzaldehyde
CID 122631498
2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol
CID 144964322
2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol
CID 10578190

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde?
The IUPAC name of 6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde (CID 53474473) is 6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde.
What is the SMILES notation for 6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde?
The canonical SMILES for 6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde is COc1c(O)c(CN2CCOCC2)cc(Br)c1C=O.
What is the InChIKey of 6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde?
The InChIKey is SFIMRWBGFSRCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-18-13-10(8-16)11(14)6-9(12(13)17)7-15-2-4-19-5-3-15/h6,8,17H,2-5,7H2,1H3.
What are the key properties of 6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde?
6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde has a molecular weight of 330.18 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde is sourced from PubChem (CID 53474473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).