2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile

C13H18N2O2 — CID 63654510

IUPAC2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile
SMILESCCNC(C)(C#N)COc1ccccc1CO
InChIInChI=1S/C13H18N2O2/c1-3-15-13(2,9-14)10-17-12-7-5-4-6-11(12)8-16/h4-7,15-16H,3,8,10H2,1-2H3
InChIKeyUJGRKSHXPWWYMD-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.45
Rot. Bonds6

About 2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile

2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile (PubChem CID 63654510) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile
PubChem CID63654510
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile
SMILESCCNC(C)(C#N)COc1ccccc1CO
InChIInChI=1S/C13H18N2O2/c1-3-15-13(2,9-14)10-17-12-7-5-4-6-11(12)8-16/h4-7,15-16H,3,8,10H2,1-2H3
InChIKeyUJGRKSHXPWWYMD-UHFFFAOYSA-N
XLogP1.45
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile?
The IUPAC name of 2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile (CID 63654510) is 2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile.
What is the SMILES notation for 2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile?
The canonical SMILES for 2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile is CCNC(C)(C#N)COc1ccccc1CO.
What is the InChIKey of 2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile?
The InChIKey is UJGRKSHXPWWYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-15-13(2,9-14)10-17-12-7-5-4-6-11(12)8-16/h4-7,15-16H,3,8,10H2,1-2H3.
What are the key properties of 2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile?
2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile has a molecular weight of 234.30 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3-[2-(hydroxymethyl)phenoxy]-2-methylpropanenitrile is sourced from PubChem (CID 63654510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).