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

C9H16N2O2 — CID 106298238

IUPAC2-[[4-(hydroxymethyl)oxan-4-yl]amino]propanenitrile
SMILESCC(C#N)NC1(CO)CCOCC1
InChIInChI=1S/C9H16N2O2/c1-8(6-10)11-9(7-12)2-4-13-5-3-9/h8,11-12H,2-5,7H2,1H3
InChIKeyOKMKKOGZWZZRCL-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.03
Rot. Bonds3

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

2-[[4-(hydroxymethyl)oxan-4-yl]amino]propanenitrile (PubChem CID 106298238) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)oxan-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)oxan-4-yl]amino]propanenitrile
PubChem CID106298238
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name2-[[4-(hydroxymethyl)oxan-4-yl]amino]propanenitrile
SMILESCC(C#N)NC1(CO)CCOCC1
InChIInChI=1S/C9H16N2O2/c1-8(6-10)11-9(7-12)2-4-13-5-3-9/h8,11-12H,2-5,7H2,1H3
InChIKeyOKMKKOGZWZZRCL-UHFFFAOYSA-N
XLogP0.03
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.03
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]propanenitrile?
The IUPAC name of 2-[[4-(hydroxymethyl)oxan-4-yl]amino]propanenitrile (CID 106298238) is 2-[[4-(hydroxymethyl)oxan-4-yl]amino]propanenitrile.
What is the SMILES notation for 2-[[4-(hydroxymethyl)oxan-4-yl]amino]propanenitrile?
The canonical SMILES for 2-[[4-(hydroxymethyl)oxan-4-yl]amino]propanenitrile is CC(C#N)NC1(CO)CCOCC1.
What is the InChIKey of 2-[[4-(hydroxymethyl)oxan-4-yl]amino]propanenitrile?
The InChIKey is OKMKKOGZWZZRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-8(6-10)11-9(7-12)2-4-13-5-3-9/h8,11-12H,2-5,7H2,1H3.
What are the key properties of 2-[[4-(hydroxymethyl)oxan-4-yl]amino]propanenitrile?
2-[[4-(hydroxymethyl)oxan-4-yl]amino]propanenitrile has a molecular weight of 184.24 g/mol, XLogP of 0.03, 3 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]propanenitrile is sourced from PubChem (CID 106298238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).