N-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine

C19H22BrNO3 — CID 22680629

IUPACN-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
SMILESCC(C)(C)c1ccc(OCCOc2ccc(Br)cc2C=NO)cc1
InChIInChI=1S/C19H22BrNO3/c1-19(2,3)15-4-7-17(8-5-15)23-10-11-24-18-9-6-16(20)12-14(18)13-21-22/h4-9,12-13,22H,10-11H2,1-3H3
InChIKeyNDHDSNYPZAUDDX-UHFFFAOYSA-N
MW392.29 g/mol
LogP5.01
Rot. Bonds6

About N-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine

N-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine (PubChem CID 22680629) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is N-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
PubChem CID22680629
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC NameN-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
SMILESCC(C)(C)c1ccc(OCCOc2ccc(Br)cc2C=NO)cc1
InChIInChI=1S/C19H22BrNO3/c1-19(2,3)15-4-7-17(8-5-15)23-10-11-24-18-9-6-16(20)12-14(18)13-21-22/h4-9,12-13,22H,10-11H2,1-3H3
InChIKeyNDHDSNYPZAUDDX-UHFFFAOYSA-N
XLogP5.01
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.29
LogP ≤ 55.01
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-[[5-bromo-2-[2-(4-chlorophenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20990708
N-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 20985930
N-[[2-[2-(4-bromophenoxy)ethoxy]-4-methoxyphenyl]methylidene]hydroxylamine
CID 20988942
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 5110085
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 51061812
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716
[(Z)-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 5347891
(NE)-N-[[5-bromo-2-(trifluoromethoxy)phenyl]methylidene]hydroxylamine
CID 90156005
N-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 3581077
N-[[5-chloro-2-[2-(4-fluorophenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20993046
(NZ)-N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 5407965

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
The IUPAC name of N-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine (CID 22680629) is N-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
The canonical SMILES for N-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine is CC(C)(C)c1ccc(OCCOc2ccc(Br)cc2C=NO)cc1.
What is the InChIKey of N-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
The InChIKey is NDHDSNYPZAUDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3/c1-19(2,3)15-4-7-17(8-5-15)23-10-11-24-18-9-6-16(20)12-14(18)13-21-22/h4-9,12-13,22H,10-11H2,1-3H3.
What are the key properties of N-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
N-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine has a molecular weight of 392.29 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 22680629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).