2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile

C15H20N2O3 — CID 84758016

IUPAC2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile
SMILESCCOc1cccc(C(C#N)N2CCC(O)CC2)c1O
InChIInChI=1S/C15H20N2O3/c1-2-20-14-5-3-4-12(15(14)19)13(10-16)17-8-6-11(18)7-9-17/h3-5,11,13,18-19H,2,6-9H2,1H3
InChIKeyJFMUQKCBOZDJMC-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.81
Rot. Bonds4

About 2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile

2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile (PubChem CID 84758016) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile
PubChem CID84758016
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile
SMILESCCOc1cccc(C(C#N)N2CCC(O)CC2)c1O
InChIInChI=1S/C15H20N2O3/c1-2-20-14-5-3-4-12(15(14)19)13(10-16)17-8-6-11(18)7-9-17/h3-5,11,13,18-19H,2,6-9H2,1H3
InChIKeyJFMUQKCBOZDJMC-UHFFFAOYSA-N
XLogP1.81
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile
CID 82020175
2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539891
2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid
CID 84816458
2-ethoxy-6-[(1S)-1-hydroxyethyl]phenol
CID 130740621
2-ethoxy-6-[(1R)-1-hydroxyethyl]phenol
CID 130649136
2-[(1R)-1-amino-2-cyclopropylethyl]-6-ethoxyphenol
CID 171216016
2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817244
1-[cyano-(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 84817751
ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 84756740
(2R)-N-(2-ethoxyphenyl)-2-(4-hydroxypiperidin-1-yl)-2-phenylacetamide
CID 29440121
2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile
CID 84757359
2-ethoxy-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171296646

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile?
The IUPAC name of 2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile (CID 84758016) is 2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile?
The canonical SMILES for 2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile is CCOc1cccc(C(C#N)N2CCC(O)CC2)c1O.
What is the InChIKey of 2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile?
The InChIKey is JFMUQKCBOZDJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-20-14-5-3-4-12(15(14)19)13(10-16)17-8-6-11(18)7-9-17/h3-5,11,13,18-19H,2,6-9H2,1H3.
What are the key properties of 2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile?
2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile has a molecular weight of 276.34 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile is sourced from PubChem (CID 84758016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).