N-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine

C22H20BrNO3 — CID 2311182

IUPACN-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine
SMILESCc1ccc(C(=NO)c2ccc(OCCOc3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C22H20BrNO3/c1-16-5-7-17(8-6-16)22(24-25)18-9-11-20(12-10-18)26-13-14-27-21-4-2-3-19(23)15-21/h2-12,15,25H,13-14H2,1H3
InChIKeyIFRNCZWEQREUMC-UHFFFAOYSA-N
MW426.31 g/mol
LogP5.44
Rot. Bonds7

About N-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine

N-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine (PubChem CID 2311182) has the molecular formula C22H20BrNO3 and a molecular weight of 426.31 g/mol. Its IUPAC name is N-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine
PubChem CID2311182
Molecular FormulaC22H20BrNO3
Molecular Weight426.31 g/mol
Exact Mass425.06
IUPAC NameN-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine
SMILESCc1ccc(C(=NO)c2ccc(OCCOc3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C22H20BrNO3/c1-16-5-7-17(8-6-16)22(24-25)18-9-11-20(12-10-18)26-13-14-27-21-4-2-3-19(23)15-21/h2-12,15,25H,13-14H2,1H3
InChIKeyIFRNCZWEQREUMC-UHFFFAOYSA-N
XLogP5.44
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.31
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
4-[2-(3-bromophenoxy)ethoxy]benzamide
CID 26217003
[4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717731
N-[1-[3-[2-(4-bromophenoxy)ethoxy]phenyl]ethylidene]hydroxylamine
CID 76999633
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanol
CID 60627615
1-bromo-3-[2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy]benzene
CID 2899232
(NE)-N-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 42203886
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanamine
CID 43531130
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
(1R)-1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]propan-1-ol
CID 63365689
2-[2-(3-bromophenoxy)ethoxy]-1-fluoro-4-methylbenzene
CID 64854074
(1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol
CID 78933736

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine?
The IUPAC name of N-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine (CID 2311182) is N-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine.
What is the SMILES notation for N-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine?
The canonical SMILES for N-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine is Cc1ccc(C(=NO)c2ccc(OCCOc3cccc(Br)c3)cc2)cc1.
What is the InChIKey of N-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine?
The InChIKey is IFRNCZWEQREUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO3/c1-16-5-7-17(8-6-16)22(24-25)18-9-11-20(12-10-18)26-13-14-27-21-4-2-3-19(23)15-21/h2-12,15,25H,13-14H2,1H3.
What are the key properties of N-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine?
N-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine has a molecular weight of 426.31 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(3-bromophenoxy)ethoxy]phenyl]-(4-methylphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 2311182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).