4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile

C13H18N2O — CID 82721123

IUPAC4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile
SMILESCC(NOC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O/c1-10(15-16-13(2,3)4)12-7-5-11(9-14)6-8-12/h5-8,10,15H,1-4H3
InChIKeyMCXHTIBWFPGVBX-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.94
Rot. Bonds3

About 4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile

4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile (PubChem CID 82721123) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile
PubChem CID82721123
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile
SMILESCC(NOC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O/c1-10(15-16-13(2,3)4)12-7-5-11(9-14)6-8-12/h5-8,10,15H,1-4H3
InChIKeyMCXHTIBWFPGVBX-UHFFFAOYSA-N
XLogP2.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719782
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
1-(3,4-difluorophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82720284
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050
4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
CID 43192810
4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452
2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile
CID 81300170
N-[1-(4-cyanophenyl)ethyl]-3,3-dimethylbutanamide
CID 47161785

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile (CID 82721123) is 4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile is CC(NOC(C)(C)C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile?
The InChIKey is MCXHTIBWFPGVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(15-16-13(2,3)4)12-7-5-11(9-14)6-8-12/h5-8,10,15H,1-4H3.
What are the key properties of 4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile?
4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile is sourced from PubChem (CID 82721123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).