3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile

C15H22N2O2 — CID 141471607

IUPAC3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile
SMILESCCN(OCCC#N)c1cccc(OC)c1C(C)C
InChIInChI=1S/C15H22N2O2/c1-5-17(19-11-7-10-16)13-8-6-9-14(18-4)15(13)12(2)3/h6,8-9,12H,5,7,11H2,1-4H3
InChIKeyLLCBWVUTIARRGL-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.49
Rot. Bonds7

About 3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile

3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile (PubChem CID 141471607) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile.

Molecular Properties

Compound Name3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile
PubChem CID141471607
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile
SMILESCCN(OCCC#N)c1cccc(OC)c1C(C)C
InChIInChI=1S/C15H22N2O2/c1-5-17(19-11-7-10-16)13-8-6-9-14(18-4)15(13)12(2)3/h6,8-9,12H,5,7,11H2,1-4H3
InChIKeyLLCBWVUTIARRGL-UHFFFAOYSA-N
XLogP3.49
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
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-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile
CID 113389009
1-(3-methoxy-2-propan-2-ylphenyl)propan-2-amine
CID 117296824
bis(1,3-dimethoxy-2-propan-2-ylbenzene);2-phosphanylethylphosphane
CID 142028900
4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile
CID 75443103
2-[(1R)-1-aminoethyl]-3-methoxy-N-methyl-N-pentan-2-ylaniline
CID 113388975
4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile
CID 69455787
3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile
CID 65487029
2-[2-(1-aminoethyl)-N-ethyl-3-methoxyanilino]ethanol
CID 113388978
3-[N-(2-hydroxyethyl)-2-methoxyanilino]propanenitrile
CID 156774848
2-[2-[(1R)-1-aminoethyl]-3-methoxy-N-methylanilino]propan-1-ol
CID 104552391
1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea
CID 23821632
3-[1-(2-methoxyphenyl)ethylamino]propanenitrile
CID 43183181

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile?
The IUPAC name of 3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile (CID 141471607) is 3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile.
What is the SMILES notation for 3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile?
The canonical SMILES for 3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile is CCN(OCCC#N)c1cccc(OC)c1C(C)C.
What is the InChIKey of 3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile?
The InChIKey is LLCBWVUTIARRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-5-17(19-11-7-10-16)13-8-6-9-14(18-4)15(13)12(2)3/h6,8-9,12H,5,7,11H2,1-4H3.
What are the key properties of 3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile?
3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile has a molecular weight of 262.35 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile is sourced from PubChem (CID 141471607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).