(E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine

C18H17NO2 — CID 11000425

IUPAC(E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine
SMILESCOC(C#CCO/N=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-20-18(17-11-6-3-7-12-17)13-8-14-21-19-15-16-9-4-2-5-10-16/h2-7,9-12,15,18H,14H2,1H3/b19-15+
InChIKeyJXOBYVNPERZUQU-XDJHFCHBSA-N
MW279.34 g/mol
LogP3.43
Rot. Bonds5

About (E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine

(E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine (PubChem CID 11000425) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine.

Molecular Properties

Compound Name(E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine
PubChem CID11000425
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine
SMILESCOC(C#CCO/N=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-20-18(17-11-6-3-7-12-17)13-8-14-21-19-15-16-9-4-2-5-10-16/h2-7,9-12,15,18H,14H2,1H3/b19-15+
InChIKeyJXOBYVNPERZUQU-XDJHFCHBSA-N
XLogP3.43
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(benzylideneamino)oxymethyl]phenyl]methoxy]-1-phenylmethanimine
CID 2457580
methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate
CID 10977007
1-phenyl-N-(2-trimethylsilylethoxy)methanimine
CID 86645112
(E)-N-heptoxy-1-phenylmethanimine
CID 11241455
(E)-N-octoxy-1-phenylmethanimine
CID 25012804
lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene
CID 157077799
3-[(E)-benzylideneamino]oxy-2-fluoropropan-1-amine
CID 88596184
3-(benzylideneamino)oxy-2-fluoropropan-1-amine
CID 54426096
(E)-1-(4-methoxyphenyl)-N-phenylmethoxymethanimine
CID 11499688
1-(benzylideneamino)ethanol
CID 66697160
1-phenyl-N-[(2R)-1-phenylbutan-2-yl]methanimine
CID 101228491
methyl 2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-hydroxyacetate
CID 86754441

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine?
The IUPAC name of (E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine (CID 11000425) is (E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine.
What is the SMILES notation for (E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine?
The canonical SMILES for (E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine is COC(C#CCO/N=C/c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine?
The InChIKey is JXOBYVNPERZUQU-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H17NO2/c1-20-18(17-11-6-3-7-12-17)13-8-14-21-19-15-16-9-4-2-5-10-16/h2-7,9-12,15,18H,14H2,1H3/b19-15+.
What are the key properties of (E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine?
(E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine has a molecular weight of 279.34 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine is sourced from PubChem (CID 11000425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).