3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile

C10H18N2O2 — CID 106297589

IUPAC3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile
SMILESCC(C#N)CNC1(CO)CCOCC1
InChIInChI=1S/C10H18N2O2/c1-9(6-11)7-12-10(8-13)2-4-14-5-3-10/h9,12-13H,2-5,7-8H2,1H3
InChIKeyZESJMPLKOJRVNE-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.28
Rot. Bonds4

About 3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile

3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile (PubChem CID 106297589) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile
PubChem CID106297589
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile
SMILESCC(C#N)CNC1(CO)CCOCC1
InChIInChI=1S/C10H18N2O2/c1-9(6-11)7-12-10(8-13)2-4-14-5-3-10/h9,12-13H,2-5,7-8H2,1H3
InChIKeyZESJMPLKOJRVNE-UHFFFAOYSA-N
XLogP0.28
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-3-(hydroxymethyl)-5-propan-2-ylmorpholine-3-carbonitrile
CID 124248902
[4-(2-Fluoroethylamino)oxan-4-yl]methanol
CID 103760775
[4-(3-Fluoropropylamino)oxan-4-yl]methanol
CID 103784353
3,3,3-Trifluoro-2-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]propanenitrile
CID 114170116
[4-(2-Methylpropylamino)oxan-4-yl]methanol
CID 18316441
[4-(Propan-2-ylamino)oxan-4-yl]methanol
CID 61047996
[4-(Ethylamino)oxan-4-yl]methanol
CID 61055496
[4-(2,2-Dimethylpropylamino)oxan-4-yl]methanol
CID 106297058
Ethane;[4-(ethylamino)oxan-4-yl]methanol
CID 177317249
[4-(Butan-2-ylamino)oxan-4-yl]methanol
CID 61048213
[4-[2-(Diethylamino)ethylamino]oxan-4-yl]methanol
CID 61050616
[4-(Propylamino)oxan-4-yl]methanol
CID 61055988

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile?
The IUPAC name of 3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile (CID 106297589) is 3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile is CC(C#N)CNC1(CO)CCOCC1.
What is the InChIKey of 3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile?
The InChIKey is ZESJMPLKOJRVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-9(6-11)7-12-10(8-13)2-4-14-5-3-10/h9,12-13H,2-5,7-8H2,1H3.
What are the key properties of 3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile?
3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile has a molecular weight of 198.27 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpropanenitrile is sourced from PubChem (CID 106297589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).