3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile

C10H18N2O2 — CID 106298223

IUPAC3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile
SMILESCC(CC#N)NC1(CO)CCOCC1
InChIInChI=1S/C10H18N2O2/c1-9(2-5-11)12-10(8-13)3-6-14-7-4-10/h9,12-13H,2-4,6-8H2,1H3
InChIKeyBNEZLKIKZQXRLD-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.42
Rot. Bonds4

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

3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile (PubChem CID 106298223) 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]butanenitrile.

Molecular Properties

Compound Name3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile
PubChem CID106298223
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile
SMILESCC(CC#N)NC1(CO)CCOCC1
InChIInChI=1S/C10H18N2O2/c1-9(2-5-11)12-10(8-13)3-6-14-7-4-10/h9,12-13H,2-4,6-8H2,1H3
InChIKeyBNEZLKIKZQXRLD-UHFFFAOYSA-N
XLogP0.42
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 ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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)oxane-4-carbonitrile
CID 43608752
[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-(methylamino)oxane-4-carbonitrile;4-(methylamino)oxan-3-ol
CID 144014707
Ethane;[4-(ethylamino)oxan-4-yl]methanol
CID 177317249
2-(Cyclopropylamino)-2-methyl-4-(oxan-4-ylmethoxy)butanenitrile
CID 55066158
2-Methyl-2-(oxan-4-ylamino)propan-1-ol
CID 60777961
4-(Butan-2-ylamino)oxane-4-carbonitrile
CID 61023503
[4-(Butan-2-ylamino)oxan-4-yl]methanol
CID 61048213

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile?
The IUPAC name of 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile (CID 106298223) is 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile.
What is the SMILES notation for 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile?
The canonical SMILES for 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile is CC(CC#N)NC1(CO)CCOCC1.
What is the InChIKey of 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile?
The InChIKey is BNEZLKIKZQXRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-9(2-5-11)12-10(8-13)3-6-14-7-4-10/h9,12-13H,2-4,6-8H2,1H3.
What are the key properties of 3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile?
3-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile has a molecular weight of 198.27 g/mol, XLogP of 0.42, 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]butanenitrile is sourced from PubChem (CID 106298223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).