N-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine

C17H18BrNO3 — CID 22680573

IUPACN-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
SMILESCc1cc(C)cc(OCCOc2ccc(C=NO)cc2Br)c1
InChIInChI=1S/C17H18BrNO3/c1-12-7-13(2)9-15(8-12)21-5-6-22-17-4-3-14(11-19-20)10-16(17)18/h3-4,7-11,20H,5-6H2,1-2H3
InChIKeyVGKJMPCLZCSRPU-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.33
Rot. Bonds6

About N-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine

N-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine (PubChem CID 22680573) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is N-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
PubChem CID22680573
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC NameN-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
SMILESCc1cc(C)cc(OCCOc2ccc(C=NO)cc2Br)c1
InChIInChI=1S/C17H18BrNO3/c1-12-7-13(2)9-15(8-12)21-5-6-22-17-4-3-14(11-19-20)10-16(17)18/h3-4,7-11,20H,5-6H2,1-2H3
InChIKeyVGKJMPCLZCSRPU-UHFFFAOYSA-N
XLogP4.33
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.33
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

N-[[3-bromo-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20993090
N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20989155
N-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20985545
3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20989484
N-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22682067
N-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22680848
(NZ)-N-[[3-bromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 91681880
N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine
CID 86694674
N-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]methylidene]hydroxylamine
CID 22681745
N-[[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]methylidene]hydroxylamine
CID 20992695
(NE)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]methylidene]hydroxylamine
CID 42337956
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
The IUPAC name of N-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine (CID 22680573) is N-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
The canonical SMILES for N-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine is Cc1cc(C)cc(OCCOc2ccc(C=NO)cc2Br)c1.
What is the InChIKey of N-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
The InChIKey is VGKJMPCLZCSRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-12-7-13(2)9-15(8-12)21-5-6-22-17-4-3-14(11-19-20)10-16(17)18/h3-4,7-11,20H,5-6H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
N-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine has a molecular weight of 364.24 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 22680573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).