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

C15H20N2O3 — CID 106100983

IUPAC4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile
SMILESCC1OCCC1(O)CNCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O3/c1-11-15(19,6-7-20-11)10-17-9-14(18)13-4-2-12(8-16)3-5-13/h2-5,11,14,17-19H,6-7,9-10H2,1H3
InChIKeyYFEKSPMXXWMMGY-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.72
Rot. Bonds5

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

4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile (PubChem CID 106100983) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile
PubChem CID106100983
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile
SMILESCC1OCCC1(O)CNCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O3/c1-11-15(19,6-7-20-11)10-17-9-14(18)13-4-2-12(8-16)3-5-13/h2-5,11,14,17-19H,6-7,9-10H2,1H3
InChIKeyYFEKSPMXXWMMGY-UHFFFAOYSA-N
XLogP0.72
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-hydroxy-2-[(2-methylcyclopropyl)methylamino]ethyl]benzonitrile
CID 113463797
4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile
CID 82726281
3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol
CID 106101190
4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile
CID 62551133
3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile
CID 114143673
4-[1-hydroxy-2-[2-(oxolan-2-yl)ethylamino]ethyl]benzonitrile
CID 54916878
2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271407
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
N'-hydroxy-3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-phenylpropanimidamide
CID 106101879
(2S,3R)-3-[(benzylamino)methyl]-2-methyloxolan-3-ol
CID 98041266
4-[1-hydroxy-2-[(1-methylcyclopentyl)amino]ethyl]benzonitrile
CID 61366179
4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol
CID 81133889

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile (CID 106100983) is 4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile is CC1OCCC1(O)CNCC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile?
The InChIKey is YFEKSPMXXWMMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-15(19,6-7-20-11)10-17-9-14(18)13-4-2-12(8-16)3-5-13/h2-5,11,14,17-19H,6-7,9-10H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile?
4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 106100983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).