(NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine

C20H18BrNO3 — CID 6898110

IUPAC(NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine
SMILESCCOc1cc(/C=N/O)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C20H18BrNO3/c1-2-24-19-11-14(12-22-23)10-18(21)20(19)25-13-16-8-5-7-15-6-3-4-9-17(15)16/h3-12,23H,2,13H2,1H3/b22-12+
InChIKeyZUHFTTYKQUOKNR-WSDLNYQXSA-N
MW400.27 g/mol
LogP5.39
Rot. Bonds6

About (NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine

(NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine (PubChem CID 6898110) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is (NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine
PubChem CID6898110
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name(NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine
SMILESCCOc1cc(/C=N/O)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C20H18BrNO3/c1-2-24-19-11-14(12-22-23)10-18(21)20(19)25-13-16-8-5-7-15-6-3-4-9-17(15)16/h3-12,23H,2,13H2,1H3/b22-12+
InChIKeyZUHFTTYKQUOKNR-WSDLNYQXSA-N
XLogP5.39
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.27
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(NZ)-N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine
CID 91683154
N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]aniline
CID 94851477
4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126373594
N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126369937
(NZ)-N-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine
CID 6242891
N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 4673051
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126308931
2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]guanidine
CID 2716663
N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide
CID 4097113
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydroxylamine
CID 20985091
1-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(4-ethylphenyl)methanimine
CID 126207553
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3466078

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine (CID 6898110) is (NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine is CCOc1cc(/C=N/O)cc(Br)c1OCc1cccc2ccccc12.
What is the InChIKey of (NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine?
The InChIKey is ZUHFTTYKQUOKNR-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-2-24-19-11-14(12-22-23)10-18(21)20(19)25-13-16-8-5-7-15-6-3-4-9-17(15)16/h3-12,23H,2,13H2,1H3/b22-12+.
What are the key properties of (NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine?
(NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine has a molecular weight of 400.27 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 6898110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).