2-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile

C10H18N2O2 — CID 106297678

IUPAC2-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile
SMILESCCC(C#N)NC1(CO)CCOCC1
InChIInChI=1S/C10H18N2O2/c1-2-9(7-11)12-10(8-13)3-5-14-6-4-10/h9,12-13H,2-6,8H2,1H3
InChIKeyGIZNQQPLCWEZLG-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.42
Rot. Bonds4

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

2-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile (PubChem CID 106297678) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile
PubChem CID106297678
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name2-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile
SMILESCCC(C#N)NC1(CO)CCOCC1
InChIInChI=1S/C10H18N2O2/c1-2-9(7-11)12-10(8-13)3-5-14-6-4-10/h9,12-13H,2-6,8H2,1H3
InChIKeyGIZNQQPLCWEZLG-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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile?
The IUPAC name of 2-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile (CID 106297678) is 2-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile.
What is the SMILES notation for 2-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile?
The canonical SMILES for 2-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile is CCC(C#N)NC1(CO)CCOCC1.
What is the InChIKey of 2-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile?
The InChIKey is GIZNQQPLCWEZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-9(7-11)12-10(8-13)3-5-14-6-4-10/h9,12-13H,2-6,8H2,1H3.
What are the key properties of 2-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile?
2-[[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 2-[[4-(hydroxymethyl)oxan-4-yl]amino]butanenitrile is sourced from PubChem (CID 106297678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).