(NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine

C13H18BrNO3 — CID 19579917

IUPAC(NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine
SMILESCCCCOc1c(Br)cc(/C=N/O)cc1OCC
InChIInChI=1S/C13H18BrNO3/c1-3-5-6-18-13-11(14)7-10(9-15-16)8-12(13)17-4-2/h7-9,16H,3-6H2,1-2H3/b15-9+
InChIKeyQJNADSGVMFOGFF-OQLLNIDSSA-N
MW316.20 g/mol
LogP3.83
Rot. Bonds7

About (NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine

(NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine (PubChem CID 19579917) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is (NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine
PubChem CID19579917
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name(NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine
SMILESCCCCOc1c(Br)cc(/C=N/O)cc1OCC
InChIInChI=1S/C13H18BrNO3/c1-3-5-6-18-13-11(14)7-10(9-15-16)8-12(13)17-4-2/h7-9,16H,3-6H2,1-2H3/b15-9+
InChIKeyQJNADSGVMFOGFF-OQLLNIDSSA-N
XLogP3.83
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine (CID 19579917) is (NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine is CCCCOc1c(Br)cc(/C=N/O)cc1OCC.
What is the InChIKey of (NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine?
The InChIKey is QJNADSGVMFOGFF-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-5-6-18-13-11(14)7-10(9-15-16)8-12(13)17-4-2/h7-9,16H,3-6H2,1-2H3/b15-9+.
What are the key properties of (NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine?
(NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine has a molecular weight of 316.20 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 19579917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).