4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde

C17H17BrClNO3 — CID 138516673

IUPAC4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde
SMILESCOCC(Nc1ccc(C=O)cc1Cl)c1cc(Br)ccc1OC
InChIInChI=1S/C17H17BrClNO3/c1-22-10-16(13-8-12(18)4-6-17(13)23-2)20-15-5-3-11(9-21)7-14(15)19/h3-9,16,20H,10H2,1-2H3
InChIKeyMFHPVUAJXKEDNK-UHFFFAOYSA-N
MW398.68 g/mol
LogP4.72
Rot. Bonds7

About 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde

4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde (PubChem CID 138516673) has the molecular formula C17H17BrClNO3 and a molecular weight of 398.68 g/mol. Its IUPAC name is 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde.

Molecular Properties

Compound Name4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde
PubChem CID138516673
Molecular FormulaC17H17BrClNO3
Molecular Weight398.68 g/mol
Exact Mass397.01
IUPAC Name4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde
SMILESCOCC(Nc1ccc(C=O)cc1Cl)c1cc(Br)ccc1OC
InChIInChI=1S/C17H17BrClNO3/c1-22-10-16(13-8-12(18)4-6-17(13)23-2)20-15-5-3-11(9-21)7-14(15)19/h3-9,16,20H,10H2,1-2H3
InChIKeyMFHPVUAJXKEDNK-UHFFFAOYSA-N
XLogP4.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine
CID 142549604
4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane
CID 142549762
3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile
CID 138517143
4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde
CID 2283415
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
1-(5-bromo-2-chlorophenyl)-1-(5-bromo-2-methoxyphenyl)-N-methylmethanamine
CID 43480017
2-(5-bromo-2-methoxyphenyl)-2-(2-hydroxyethylamino)ethanol
CID 66490760
N-(4-bromo-2-chlorophenyl)-2-(2-bromo-4-formylphenoxy)acetamide
CID 23740858
4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953728
1-(5-bromo-2-methoxyphenyl)-2-(2-chlorophenyl)-N-methylethanamine
CID 43480061

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde?
The IUPAC name of 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde (CID 138516673) is 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde.
What is the SMILES notation for 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde?
The canonical SMILES for 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde is COCC(Nc1ccc(C=O)cc1Cl)c1cc(Br)ccc1OC.
What is the InChIKey of 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde?
The InChIKey is MFHPVUAJXKEDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO3/c1-22-10-16(13-8-12(18)4-6-17(13)23-2)20-15-5-3-11(9-21)7-14(15)19/h3-9,16,20H,10H2,1-2H3.
What are the key properties of 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde?
4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde has a molecular weight of 398.68 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde is sourced from PubChem (CID 138516673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).