2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile

C14H19N3O2 — CID 23256614

IUPAC2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile
SMILESCC(C)(C)NC/C(COc1ccccc1C#N)=N/O
InChIInChI=1S/C14H19N3O2/c1-14(2,3)16-9-12(17-18)10-19-13-7-5-4-6-11(13)8-15/h4-7,16,18H,9-10H2,1-3H3/b17-12-
InChIKeyVBGKYIDLDGCZIQ-ATVHPVEESA-N
MW261.32 g/mol
LogP2.16
Rot. Bonds5

About 2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile

2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile (PubChem CID 23256614) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile.

Molecular Properties

Compound Name2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile
PubChem CID23256614
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile
SMILESCC(C)(C)NC/C(COc1ccccc1C#N)=N/O
InChIInChI=1S/C14H19N3O2/c1-14(2,3)16-9-12(17-18)10-19-13-7-5-4-6-11(13)8-15/h4-7,16,18H,9-10H2,1-3H3/b17-12-
InChIKeyVBGKYIDLDGCZIQ-ATVHPVEESA-N
XLogP2.16
TPSA77.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-tert-butyl-2-(2-cyanophenoxy)acetamide
CID 2565352
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile
CID 169435127
2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
CID 79680313
4-tert-butyl-N-[2-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-2-oxoethyl]benzamide
CID 4850375
2-(2-cyanophenoxy)-N-(heptan-4-ylideneamino)acetamide
CID 9467595
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(2-cyanophenoxy)acetamide
CID 2651244
2-(3-cyano-2-oxopropoxy)benzonitrile
CID 20617575
2-(2-cyanophenoxy)-N-hydroxy-N-methylacetamide
CID 20669597
2-(2-cyanophenoxy)-N-(2,2,2-trifluoroethoxy)acetamide
CID 81343426
2-(2-cyanophenoxy)-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 103945669
2-(2-cyanophenoxy)-N-(1-phenylethylideneamino)acetamide
CID 766684

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile?
The IUPAC name of 2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile (CID 23256614) is 2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile.
What is the SMILES notation for 2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile?
The canonical SMILES for 2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile is CC(C)(C)NC/C(COc1ccccc1C#N)=N/O.
What is the InChIKey of 2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile?
The InChIKey is VBGKYIDLDGCZIQ-ATVHPVEESA-N. The full InChI is InChI=1S/C14H19N3O2/c1-14(2,3)16-9-12(17-18)10-19-13-7-5-4-6-11(13)8-15/h4-7,16,18H,9-10H2,1-3H3/b17-12-.
What are the key properties of 2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile?
2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile has a molecular weight of 261.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile is sourced from PubChem (CID 23256614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).