N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine

C14H18N2O2 — CID 118459573

IUPACN-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine
SMILESCCC(C)=NOCc1c(CC)cccc1N=C=O
InChIInChI=1S/C14H18N2O2/c1-4-11(3)16-18-9-13-12(5-2)7-6-8-14(13)15-10-17/h6-8H,4-5,9H2,1-3H3
InChIKeyMCBGWMFPBPCEMY-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.52
Rot. Bonds6

About N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine

N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine (PubChem CID 118459573) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine.

Molecular Properties

Compound NameN-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine
PubChem CID118459573
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC NameN-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine
SMILESCCC(C)=NOCc1c(CC)cccc1N=C=O
InChIInChI=1S/C14H18N2O2/c1-4-11(3)16-18-9-13-12(5-2)7-6-8-14(13)15-10-17/h6-8H,4-5,9H2,1-3H3
InChIKeyMCBGWMFPBPCEMY-UHFFFAOYSA-N
XLogP3.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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 N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine?
The IUPAC name of N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine (CID 118459573) is N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine.
What is the SMILES notation for N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine?
The canonical SMILES for N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine is CCC(C)=NOCc1c(CC)cccc1N=C=O.
What is the InChIKey of N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine?
The InChIKey is MCBGWMFPBPCEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-11(3)16-18-9-13-12(5-2)7-6-8-14(13)15-10-17/h6-8H,4-5,9H2,1-3H3.
What are the key properties of N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine?
N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine has a molecular weight of 246.31 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine is sourced from PubChem (CID 118459573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).