4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile

C14H18N2O2 — CID 82726281

IUPAC4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile
SMILESCC1OCCC1NCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-10-13(6-7-18-10)16-9-14(17)12-4-2-11(8-15)3-5-12/h2-5,10,13-14,16-17H,6-7,9H2,1H3
InChIKeyGLJCVTPTXPXQQJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.36
Rot. Bonds4

About 4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile

4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile (PubChem CID 82726281) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile
PubChem CID82726281
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile
SMILESCC1OCCC1NCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-10-13(6-7-18-10)16-9-14(17)12-4-2-11(8-15)3-5-12/h2-5,10,13-14,16-17H,6-7,9H2,1H3
InChIKeyGLJCVTPTXPXQQJ-UHFFFAOYSA-N
XLogP1.36
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile (CID 82726281) is 4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile is CC1OCCC1NCC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile?
The InChIKey is GLJCVTPTXPXQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-13(6-7-18-10)16-9-14(17)12-4-2-11(8-15)3-5-12/h2-5,10,13-14,16-17H,6-7,9H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile?
4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 82726281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).