2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile

C14H20N2O3 — CID 107865037

IUPAC2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile
SMILESCCC(CO)(CO)NCc1cccc(OCC#N)c1
InChIInChI=1S/C14H20N2O3/c1-2-14(10-17,11-18)16-9-12-4-3-5-13(8-12)19-7-6-15/h3-5,8,16-18H,2,7,9-11H2,1H3
InChIKeyXYZLJAFHBXUNCR-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.81
Rot. Bonds8

About 2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile

2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile (PubChem CID 107865037) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile
PubChem CID107865037
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile
SMILESCCC(CO)(CO)NCc1cccc(OCC#N)c1
InChIInChI=1S/C14H20N2O3/c1-2-14(10-17,11-18)16-9-12-4-3-5-13(8-12)19-7-6-15/h3-5,8,16-18H,2,7,9-11H2,1H3
InChIKeyXYZLJAFHBXUNCR-UHFFFAOYSA-N
XLogP0.81
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol
CID 107850468
2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile
CID 66169023
3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 62519067
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
3-ethyl-N-[(3-methoxyphenyl)methyl]pentan-3-amine
CID 65039406
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[3-[(2-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764488
3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111440156

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile (CID 107865037) is 2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile is CCC(CO)(CO)NCc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile?
The InChIKey is XYZLJAFHBXUNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-14(10-17,11-18)16-9-12-4-3-5-13(8-12)19-7-6-15/h3-5,8,16-18H,2,7,9-11H2,1H3.
What are the key properties of 2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile?
2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile has a molecular weight of 264.32 g/mol, XLogP of 0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 107865037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).