2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile

C11H20N2O — CID 104587296

IUPAC2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile
SMILESCC(C)(C#N)CNCC1CCCOC1
InChIInChI=1S/C11H20N2O/c1-11(2,8-12)9-13-6-10-4-3-5-14-7-10/h10,13H,3-7,9H2,1-2H3
InChIKeyFQBJJFSEMOINQT-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.55
Rot. Bonds4

About 2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile

2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile (PubChem CID 104587296) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile
PubChem CID104587296
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile
SMILESCC(C)(C#N)CNCC1CCCOC1
InChIInChI=1S/C11H20N2O/c1-11(2,8-12)9-13-6-10-4-3-5-14-7-10/h10,13H,3-7,9H2,1-2H3
InChIKeyFQBJJFSEMOINQT-UHFFFAOYSA-N
XLogP1.55
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-(oxan-4-ylmethylamino)propanenitrile
CID 104587192
3-(cycloheptylmethylamino)-2,2-dimethylpropanenitrile
CID 104587106
2-N,2-N,2-trimethyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine
CID 63737020
1-[(3S)-oxan-3-yl]-N-[[(3S)-oxan-3-yl]methyl]methanamine
CID 129371205
2,2-dimethyl-5-(oxolan-3-ylmethylamino)pentanenitrile
CID 65253924
4-methoxy-2,2-dimethyl-N-(oxan-3-ylmethyl)butan-1-amine
CID 104625195
1-cyclopentyl-N-(oxan-3-ylmethyl)methanamine
CID 61342622
2-methyl-N-(oxan-3-ylmethyl)-2-phenylpropan-1-amine
CID 63740219
2-cyclopentyl-N-(oxan-3-ylmethyl)ethanamine
CID 63741099
2-cyclopentyl-2-methyl-N-(oxolan-3-ylmethyl)propan-1-amine
CID 115888052
N-(oxan-3-ylmethyl)butan-1-amine
CID 61020591
N-(oxan-3-ylmethyl)pent-3-yn-1-amine
CID 104806406

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile?
The IUPAC name of 2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile (CID 104587296) is 2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile is CC(C)(C#N)CNCC1CCCOC1.
What is the InChIKey of 2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile?
The InChIKey is FQBJJFSEMOINQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-11(2,8-12)9-13-6-10-4-3-5-14-7-10/h10,13H,3-7,9H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile?
2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile has a molecular weight of 196.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(oxan-3-ylmethylamino)propanenitrile is sourced from PubChem (CID 104587296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).