N-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine

C17H17BrClNO3 — CID 20990293

IUPACN-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
SMILESCc1cccc(C)c1OCCOc1c(Br)cc(Cl)cc1C=NO
InChIInChI=1S/C17H17BrClNO3/c1-11-4-3-5-12(2)16(11)22-6-7-23-17-13(10-20-21)8-14(19)9-15(17)18/h3-5,8-10,21H,6-7H2,1-2H3
InChIKeyQCLSHFZGTOPECE-UHFFFAOYSA-N
MW398.68 g/mol
LogP4.99
Rot. Bonds6

About N-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine

N-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine (PubChem CID 20990293) has the molecular formula C17H17BrClNO3 and a molecular weight of 398.68 g/mol. Its IUPAC name is N-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
PubChem CID20990293
Molecular FormulaC17H17BrClNO3
Molecular Weight398.68 g/mol
Exact Mass397.01
IUPAC NameN-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
SMILESCc1cccc(C)c1OCCOc1c(Br)cc(Cl)cc1C=NO
InChIInChI=1S/C17H17BrClNO3/c1-11-4-3-5-12(2)16(11)22-6-7-23-17-13(10-20-21)8-14(19)9-15(17)18/h3-5,8-10,21H,6-7H2,1-2H3
InChIKeyQCLSHFZGTOPECE-UHFFFAOYSA-N
XLogP4.99
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 54.99
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-5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 22680621
3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde
CID 20990408
N-[[3-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]methylidene]hydroxylamine
CID 22685000
N-[(3,5-dibromo-2-ethoxyphenyl)methylidene]hydroxylamine
CID 75574757
(NE)-N-[(2-bromo-5-chlorophenyl)methylidene]hydroxylamine
CID 59052755
3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
CID 20990863
5-chloro-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-1,3-dimethylbenzene
CID 123242846
3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile
CID 20986034
(Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid
CID 22687633
1-(3,5-dibromo-2-propoxyphenyl)-N-(2,3-dimethylphenyl)methanimine
CID 126214465
N-[[5-bromo-3-methoxy-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22687784
N-[[5-chloro-2-(2-phenoxyethoxy)phenyl]methylidene]hydroxylamine
CID 20984024

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
The IUPAC name of N-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine (CID 20990293) is N-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
The canonical SMILES for N-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine is Cc1cccc(C)c1OCCOc1c(Br)cc(Cl)cc1C=NO.
What is the InChIKey of N-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
The InChIKey is QCLSHFZGTOPECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO3/c1-11-4-3-5-12(2)16(11)22-6-7-23-17-13(10-20-21)8-14(19)9-15(17)18/h3-5,8-10,21H,6-7H2,1-2H3.
What are the key properties of N-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
N-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine has a molecular weight of 398.68 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 20990293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).