N-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine

C12H24NOP — CID 91594515

IUPACN-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine
SMILESCC/N=C/C(OC(P)(CC)CC)=C(C)C
InChIInChI=1S/C12H24NOP/c1-6-12(15,7-2)14-11(10(4)5)9-13-8-3/h9H,6-8,15H2,1-5H3/b13-9+
InChIKeyRCROZDUNKOAGGI-UKTHLTGXSA-N
MW229.30 g/mol
LogP3.78
Rot. Bonds6

About N-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine

N-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine (PubChem CID 91594515) has the molecular formula C12H24NOP and a molecular weight of 229.30 g/mol. Its IUPAC name is N-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine.

Molecular Properties

Compound NameN-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine
PubChem CID91594515
Molecular FormulaC12H24NOP
Molecular Weight229.30 g/mol
Exact Mass229.16
IUPAC NameN-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine
SMILESCC/N=C/C(OC(P)(CC)CC)=C(C)C
InChIInChI=1S/C12H24NOP/c1-6-12(15,7-2)14-11(10(4)5)9-13-8-3/h9H,6-8,15H2,1-5H3/b13-9+
InChIKeyRCROZDUNKOAGGI-UKTHLTGXSA-N
XLogP3.78
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine?
The IUPAC name of N-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine (CID 91594515) is N-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine.
What is the SMILES notation for N-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine?
The canonical SMILES for N-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine is CC/N=C/C(OC(P)(CC)CC)=C(C)C.
What is the InChIKey of N-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine?
The InChIKey is RCROZDUNKOAGGI-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H24NOP/c1-6-12(15,7-2)14-11(10(4)5)9-13-8-3/h9H,6-8,15H2,1-5H3/b13-9+.
What are the key properties of N-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine?
N-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine has a molecular weight of 229.30 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-2-(3-phosphanylpentan-3-yloxy)but-2-en-1-imine is sourced from PubChem (CID 91594515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).