2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile

C18H20N2O2 — CID 84817235

IUPAC2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile
SMILESCCOc1cc(C(C#N)NC(C)c2ccccc2)ccc1O
InChIInChI=1S/C18H20N2O2/c1-3-22-18-11-15(9-10-17(18)21)16(12-19)20-13(2)14-7-5-4-6-8-14/h4-11,13,16,20-21H,3H2,1-2H3
InChIKeyAWVCKMMEXRYBTG-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.71
Rot. Bonds6

About 2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile

2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile (PubChem CID 84817235) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile
PubChem CID84817235
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile
SMILESCCOc1cc(C(C#N)NC(C)c2ccccc2)ccc1O
InChIInChI=1S/C18H20N2O2/c1-3-22-18-11-15(9-10-17(18)21)16(12-19)20-13(2)14-7-5-4-6-8-14/h4-11,13,16,20-21H,3H2,1-2H3
InChIKeyAWVCKMMEXRYBTG-UHFFFAOYSA-N
XLogP3.71
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817244
2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile
CID 62541333
2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride
CID 11845550
2-methoxy-4-[1-(1-phenylpropylamino)ethyl]phenol
CID 62304525
2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile
CID 84816788
N-[1-(3-ethoxy-4-hydroxyphenyl)-2-methylpropyl]acetamide
CID 58190079
2-(4-hydroxy-3-methoxyphenyl)-2-(propylamino)acetonitrile
CID 43115252
(2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile
CID 167570307
(2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 137059469
2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817247
2-[1-(1-phenylethylamino)propyl]phenol
CID 43189917
2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 84817786

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile?
The IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile (CID 84817235) is 2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile.
What is the SMILES notation for 2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile?
The canonical SMILES for 2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile is CCOc1cc(C(C#N)NC(C)c2ccccc2)ccc1O.
What is the InChIKey of 2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile?
The InChIKey is AWVCKMMEXRYBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-3-22-18-11-15(9-10-17(18)21)16(12-19)20-13(2)14-7-5-4-6-8-14/h4-11,13,16,20-21H,3H2,1-2H3.
What are the key properties of 2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile?
2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile has a molecular weight of 296.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile is sourced from PubChem (CID 84817235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).