N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine

C19H22BrNO3 — CID 20989155

IUPACN-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
SMILESCc1ccc(C(C)C)c(OCCOc2ccc(C=NO)cc2Br)c1
InChIInChI=1S/C19H22BrNO3/c1-13(2)16-6-4-14(3)10-19(16)24-9-8-23-18-7-5-15(12-21-22)11-17(18)20/h4-7,10-13,22H,8-9H2,1-3H3
InChIKeyXCOQXKVYLPMTLH-UHFFFAOYSA-N
MW392.29 g/mol
LogP5.15
Rot. Bonds7

About N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine

N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine (PubChem CID 20989155) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
PubChem CID20989155
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC NameN-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
SMILESCc1ccc(C(C)C)c(OCCOc2ccc(C=NO)cc2Br)c1
InChIInChI=1S/C19H22BrNO3/c1-13(2)16-6-4-14(3)10-19(16)24-9-8-23-18-7-5-15(12-21-22)11-17(18)20/h4-7,10-13,22H,8-9H2,1-3H3
InChIKeyXCOQXKVYLPMTLH-UHFFFAOYSA-N
XLogP5.15
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.29
LogP ≤ 55.15
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

3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 2219754
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-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20985545
N-[[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20984739
(NE)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]methylidene]hydroxylamine
CID 42337956
(NZ)-N-[[3-bromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 91681880
1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3823384
3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22682627
N-[(E)-(4-bromophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6898844
[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylidenehydrazine
CID 168531004
N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5446423

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
The IUPAC name of N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine (CID 20989155) is N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
The canonical SMILES for N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine is Cc1ccc(C(C)C)c(OCCOc2ccc(C=NO)cc2Br)c1.
What is the InChIKey of N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
The InChIKey is XCOQXKVYLPMTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3/c1-13(2)16-6-4-14(3)10-19(16)24-9-8-23-18-7-5-15(12-21-22)11-17(18)20/h4-7,10-13,22H,8-9H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine?
N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine has a molecular weight of 392.29 g/mol, XLogP of 5.15, 7 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-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 20989155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).