2-ethyl-4-phenylmethoxyiminobutanenitrile

C13H16N2O — CID 118511405

IUPAC2-ethyl-4-phenylmethoxyiminobutanenitrile
SMILESCCC(C#N)CC=NOCc1ccccc1
InChIInChI=1S/C13H16N2O/c1-2-12(10-14)8-9-15-16-11-13-6-4-3-5-7-13/h3-7,9,12H,2,8,11H2,1H3
InChIKeyLUASQYNIGNYCRB-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.13
Rot. Bonds6

About 2-ethyl-4-phenylmethoxyiminobutanenitrile

2-ethyl-4-phenylmethoxyiminobutanenitrile (PubChem CID 118511405) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-ethyl-4-phenylmethoxyiminobutanenitrile.

Molecular Properties

Compound Name2-ethyl-4-phenylmethoxyiminobutanenitrile
PubChem CID118511405
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-ethyl-4-phenylmethoxyiminobutanenitrile
SMILESCCC(C#N)CC=NOCc1ccccc1
InChIInChI=1S/C13H16N2O/c1-2-12(10-14)8-9-15-16-11-13-6-4-3-5-7-13/h3-7,9,12H,2,8,11H2,1H3
InChIKeyLUASQYNIGNYCRB-UHFFFAOYSA-N
XLogP3.13
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(phenylmethoxy)boranylmethyl]butanenitrile
CID 140624057
(4E)-4-phenylmethoxyiminobutan-2-one
CID 58674288
(E)-2-bromo-N-phenylmethoxyethanimine
CID 53381097
2-ethyl-4-trimethylsilyloxyiminobutanenitrile
CID 140887655
(E)-N-phenylmethoxyheptan-1-imine
CID 88959136
5-phenylmethoxyimino-2-propylhexanenitrile
CID 140887382
6-phenylmethoxyiminodecanenitrile
CID 140887606
(Z)-2,2,2-trichloro-N-phenylmethoxyethanimine
CID 11807168
(E)-4-[(2R)-3-methylbutan-2-yl]oxy-N-phenylmethoxybutan-1-imine
CID 59445415
(Z)-3-diethoxyphosphoryl-N-phenylmethoxypropan-1-imine
CID 102508862
(6E)-6-phenylmethoxyiminohexanal
CID 14120171
N'-[(Z)-phenylmethoxyiminomethyl]ethanimidamide
CID 155392690

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-phenylmethoxyiminobutanenitrile?
The IUPAC name of 2-ethyl-4-phenylmethoxyiminobutanenitrile (CID 118511405) is 2-ethyl-4-phenylmethoxyiminobutanenitrile.
What is the SMILES notation for 2-ethyl-4-phenylmethoxyiminobutanenitrile?
The canonical SMILES for 2-ethyl-4-phenylmethoxyiminobutanenitrile is CCC(C#N)CC=NOCc1ccccc1.
What is the InChIKey of 2-ethyl-4-phenylmethoxyiminobutanenitrile?
The InChIKey is LUASQYNIGNYCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-12(10-14)8-9-15-16-11-13-6-4-3-5-7-13/h3-7,9,12H,2,8,11H2,1H3.
What are the key properties of 2-ethyl-4-phenylmethoxyiminobutanenitrile?
2-ethyl-4-phenylmethoxyiminobutanenitrile has a molecular weight of 216.28 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-phenylmethoxyiminobutanenitrile is sourced from PubChem (CID 118511405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).