3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile

C11H20N2O3 — CID 66168021

IUPAC3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile
SMILESCOC(OC)C(C)(C#N)NCC1CCCO1
InChIInChI=1S/C11H20N2O3/c1-11(8-12,10(14-2)15-3)13-7-9-5-4-6-16-9/h9-10,13H,4-7H2,1-3H3
InChIKeyZQOYHUSUJIAPNX-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.66
Rot. Bonds6

About 3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile

3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile (PubChem CID 66168021) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile.

Molecular Properties

Compound Name3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile
PubChem CID66168021
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile
SMILESCOC(OC)C(C)(C#N)NCC1CCCO1
InChIInChI=1S/C11H20N2O3/c1-11(8-12,10(14-2)15-3)13-7-9-5-4-6-16-9/h9-10,13H,4-7H2,1-3H3
InChIKeyZQOYHUSUJIAPNX-UHFFFAOYSA-N
XLogP0.66
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile
CID 66179830
[(2S)-oxolan-2-yl]methylcyanamide
CID 87337063
methyl 2-methyl-2-[[(2S)-oxolan-2-yl]methylamino]propanoate
CID 30030904
2-methyl-2-(oxolan-2-ylmethylamino)-3-phenylpropanenitrile
CID 114994373
4-methoxy-2,4-dimethyl-2-(oxolan-2-ylmethylamino)pentanoic acid
CID 60990995
(3R)-4-methoxy-3-methyl-3-[[(2R)-oxan-2-yl]methylamino]butan-1-ol
CID 97046341
2-methyl-N-(oxan-2-ylmethyl)butan-2-amine
CID 43421983
2,4-dimethyl-2-N-(oxolan-2-ylmethyl)pentane-1,2-diamine
CID 65378602
2-cyclopropyl-2-N-(oxolan-2-ylmethyl)propane-1,2-diamine
CID 65377354
2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]propan-1-amine
CID 89411151
2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile
CID 106710387
N'-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]ethane-1,2-diamine
CID 104855994

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile?
The IUPAC name of 3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile (CID 66168021) is 3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile.
What is the SMILES notation for 3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile?
The canonical SMILES for 3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile is COC(OC)C(C)(C#N)NCC1CCCO1.
What is the InChIKey of 3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile?
The InChIKey is ZQOYHUSUJIAPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(8-12,10(14-2)15-3)13-7-9-5-4-6-16-9/h9-10,13H,4-7H2,1-3H3.
What are the key properties of 3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile?
3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile has a molecular weight of 228.29 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile is sourced from PubChem (CID 66168021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).