N-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine

C17H18BrNO4 — CID 20985545

IUPACN-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
SMILESCCOc1ccccc1OCCOc1ccc(C=NO)cc1Br
InChIInChI=1S/C17H18BrNO4/c1-2-21-16-5-3-4-6-17(16)23-10-9-22-15-8-7-13(12-19-20)11-14(15)18/h3-8,11-12,20H,2,9-10H2,1H3
InChIKeyHOFVBTQYBWEBHI-UHFFFAOYSA-N
MW380.24 g/mol
LogP4.11
Rot. Bonds8

About N-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine

N-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine (PubChem CID 20985545) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is N-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
PubChem CID20985545
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC NameN-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
SMILESCCOc1ccccc1OCCOc1ccc(C=NO)cc1Br
InChIInChI=1S/C17H18BrNO4/c1-2-21-16-5-3-4-6-17(16)23-10-9-22-15-8-7-13(12-19-20)11-14(15)18/h3-8,11-12,20H,2,9-10H2,1H3
InChIKeyHOFVBTQYBWEBHI-UHFFFAOYSA-N
XLogP4.11
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20984739
N-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22680573
N-[[3-bromo-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20993090
N-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methylidene]hydroxylamine
CID 20985165
N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20989155
(NZ)-N-[[3-bromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 91681880
N-[[4-[2-(4-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]hydroxylamine
CID 20989891
N-[(E)-(3-bromo-4-ethoxyphenyl)methylideneamino]-N-methylmethanamine
CID 110507418
(NZ)-N-[(3-ethoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 6199793
2-ethoxy-5-(hydroxyiminomethyl)benzoic acid
CID 4769996
(NZ)-N-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine
CID 6242891
2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenol
CID 4155437

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
The IUPAC name of N-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine (CID 20985545) is N-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
The canonical SMILES for N-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine is CCOc1ccccc1OCCOc1ccc(C=NO)cc1Br.
What is the InChIKey of N-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
The InChIKey is HOFVBTQYBWEBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-2-21-16-5-3-4-6-17(16)23-10-9-22-15-8-7-13(12-19-20)11-14(15)18/h3-8,11-12,20H,2,9-10H2,1H3.
What are the key properties of N-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
N-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine has a molecular weight of 380.24 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 20985545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).