2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile

C13H18N2O3 — CID 66169023

IUPAC2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile
SMILESCC(O)(CO)CNCc1cccc(OCC#N)c1
InChIInChI=1S/C13H18N2O3/c1-13(17,10-16)9-15-8-11-3-2-4-12(7-11)18-6-5-14/h2-4,7,15-17H,6,8-10H2,1H3
InChIKeyBRAIVVGPOSJZCB-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.42
Rot. Bonds7

About 2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile

2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile (PubChem CID 66169023) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile
PubChem CID66169023
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile
SMILESCC(O)(CO)CNCc1cccc(OCC#N)c1
InChIInChI=1S/C13H18N2O3/c1-13(17,10-16)9-15-8-11-3-2-4-12(7-11)18-6-5-14/h2-4,7,15-17H,6,8-10H2,1H3
InChIKeyBRAIVVGPOSJZCB-UHFFFAOYSA-N
XLogP0.42
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-ethoxyphenyl)methylamino]-2-methylpropane-1,2-diol
CID 66168780
2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol
CID 107104503
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile
CID 107865037
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
3-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 119128637
2-[3-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 106370104
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
2-[3-[(oxan-4-ylmethylamino)methyl]phenoxy]acetonitrile
CID 63725761
4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid
CID 54920383

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile (CID 66169023) is 2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile is CC(O)(CO)CNCc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile?
The InChIKey is BRAIVVGPOSJZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(17,10-16)9-15-8-11-3-2-4-12(7-11)18-6-5-14/h2-4,7,15-17H,6,8-10H2,1H3.
What are the key properties of 2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile?
2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile has a molecular weight of 250.30 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 66169023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).