3-(2-methoxyethoxyamino)-3-phenylpropanenitrile

C12H16N2O2 — CID 82722769

IUPAC3-(2-methoxyethoxyamino)-3-phenylpropanenitrile
SMILESCOCCONC(CC#N)c1ccccc1
InChIInChI=1S/C12H16N2O2/c1-15-9-10-16-14-12(7-8-13)11-5-3-2-4-6-11/h2-6,12,14H,7,9-10H2,1H3
InChIKeyUYNSJMRQJYRQMX-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.81
Rot. Bonds7

About 3-(2-methoxyethoxyamino)-3-phenylpropanenitrile

3-(2-methoxyethoxyamino)-3-phenylpropanenitrile (PubChem CID 82722769) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(2-methoxyethoxyamino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2-methoxyethoxyamino)-3-phenylpropanenitrile
PubChem CID82722769
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-(2-methoxyethoxyamino)-3-phenylpropanenitrile
SMILESCOCCONC(CC#N)c1ccccc1
InChIInChI=1S/C12H16N2O2/c1-15-9-10-16-14-12(7-8-13)11-5-3-2-4-6-11/h2-6,12,14H,7,9-10H2,1H3
InChIKeyUYNSJMRQJYRQMX-UHFFFAOYSA-N
XLogP1.81
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methoxyethoxy)ethylamino]-3-phenylpropanenitrile
CID 62780401
3-(2-methoxyanilino)-3-phenylpropanenitrile
CID 62778351
3-[(4-hydroxy-1-methoxybutan-2-yl)amino]-3-phenylpropanenitrile
CID 106159929
3-(3-methoxypropoxy)-3-phenylpropanenitrile
CID 115001313
3-(3-methoxyanilino)-3-phenylpropanenitrile
CID 62779366
3-[[3-(methoxymethyl)phenyl]methylamino]-3-phenylpropanenitrile
CID 62779379
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81354880
3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile
CID 102905343
3-(2-ethoxyanilino)-3-phenylpropanenitrile
CID 62778692
3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81390162
3-[2-methoxyethyl(methyl)amino]-3-phenylpropanenitrile
CID 62778735
(2R)-2-(2-methoxyethoxy)-2-phenylacetonitrile
CID 174633888

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxyamino)-3-phenylpropanenitrile?
The IUPAC name of 3-(2-methoxyethoxyamino)-3-phenylpropanenitrile (CID 82722769) is 3-(2-methoxyethoxyamino)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(2-methoxyethoxyamino)-3-phenylpropanenitrile?
The canonical SMILES for 3-(2-methoxyethoxyamino)-3-phenylpropanenitrile is COCCONC(CC#N)c1ccccc1.
What is the InChIKey of 3-(2-methoxyethoxyamino)-3-phenylpropanenitrile?
The InChIKey is UYNSJMRQJYRQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-15-9-10-16-14-12(7-8-13)11-5-3-2-4-6-11/h2-6,12,14H,7,9-10H2,1H3.
What are the key properties of 3-(2-methoxyethoxyamino)-3-phenylpropanenitrile?
3-(2-methoxyethoxyamino)-3-phenylpropanenitrile has a molecular weight of 220.27 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxyamino)-3-phenylpropanenitrile is sourced from PubChem (CID 82722769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).