2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine

C22H29Br2ClN2O4 — CID 160902617

IUPAC2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine
SMILESCN(C)CCCl.CN(C)CCOc1ccc(Br)c(C=O)c1.O=Cc1cc(O)ccc1Br
InChIInChI=1S/C11H14BrNO2.C7H5BrO2.C4H10ClN/c1-13(2)5-6-15-10-3-4-11(12)9(7-10)8-14;8-7-2-1-6(10)3-5(7)4-9;1-6(2)4-3-5/h3-4,7-8H,5-6H2,1-2H3;1-4,10H;3-4H2,1-2H3
InChIKeySPSBVTHHHHFERD-UHFFFAOYSA-N
MW580.75 g/mol
LogP4.96
Rot. Bonds8

About 2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine

2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine (PubChem CID 160902617) has the molecular formula C22H29Br2ClN2O4 and a molecular weight of 580.75 g/mol. Its IUPAC name is 2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine
PubChem CID160902617
Molecular FormulaC22H29Br2ClN2O4
Molecular Weight580.75 g/mol
Exact Mass578.02
IUPAC Name2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine
SMILESCN(C)CCCl.CN(C)CCOc1ccc(Br)c(C=O)c1.O=Cc1cc(O)ccc1Br
InChIInChI=1S/C11H14BrNO2.C7H5BrO2.C4H10ClN/c1-13(2)5-6-15-10-3-4-11(12)9(7-10)8-14;8-7-2-1-6(10)3-5(7)4-9;1-6(2)4-3-5/h3-4,7-8H,5-6H2,1-2H3;1-4,10H;3-4H2,1-2H3
InChIKeySPSBVTHHHHFERD-UHFFFAOYSA-N
XLogP4.96
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.75
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538542
2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde
CID 90755566
4-(4-bromo-3-formylphenoxy)butanoic acid
CID 19921916
5-[2-(dimethylamino)ethoxy]-2-nitrobenzaldehyde
CID 11708505
2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde
CID 115741679
2-bromo-5-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 58990542
2-bromo-5-hydroxybenzaldehyde;3-hydroxybenzaldehyde;molecular bromine
CID 162110938
2-bromo-5-[(3,5-difluorophenyl)methoxy]benzaldehyde
CID 105403669
2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde
CID 81497170
2-(4-bromo-3-formylphenoxy)-N-(2-methoxyethyl)acetamide
CID 81494620
2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 107278356
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine?
The IUPAC name of 2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine (CID 160902617) is 2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine.
What is the SMILES notation for 2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine?
The canonical SMILES for 2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine is CN(C)CCCl.CN(C)CCOc1ccc(Br)c(C=O)c1.O=Cc1cc(O)ccc1Br.
What is the InChIKey of 2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine?
The InChIKey is SPSBVTHHHHFERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2.C7H5BrO2.C4H10ClN/c1-13(2)5-6-15-10-3-4-11(12)9(7-10)8-14;8-7-2-1-6(10)3-5(7)4-9;1-6(2)4-3-5/h3-4,7-8H,5-6H2,1-2H3;1-4,10H;3-4H2,1-2H3.
What are the key properties of 2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine?
2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine has a molecular weight of 580.75 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine is sourced from PubChem (CID 160902617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).