4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile

C12H22N2O3 — CID 66179830

IUPAC4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile
SMILESCOC(CC(C)(C#N)NCC1CCCO1)OC
InChIInChI=1S/C12H22N2O3/c1-12(9-13,7-11(15-2)16-3)14-8-10-5-4-6-17-10/h10-11,14H,4-8H2,1-3H3
InChIKeyDPKCBXNOWLQGAK-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.05
Rot. Bonds7

About 4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile

4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile (PubChem CID 66179830) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile.

Molecular Properties

Compound Name4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile
PubChem CID66179830
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile
SMILESCOC(CC(C)(C#N)NCC1CCCO1)OC
InChIInChI=1S/C12H22N2O3/c1-12(9-13,7-11(15-2)16-3)14-8-10-5-4-6-17-10/h10-11,14H,4-8H2,1-3H3
InChIKeyDPKCBXNOWLQGAK-UHFFFAOYSA-N
XLogP1.05
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.05
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

3,3-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)propanenitrile
CID 66168021
2-methyl-2-(oxolan-2-ylmethylamino)-3-phenylpropanenitrile
CID 114994373
methyl 2-methyl-2-[[(2S)-oxolan-2-yl]methylamino]propanoate
CID 30030904
2-methyl-N-(oxan-2-ylmethyl)butan-2-amine
CID 43421983
[(2S)-oxolan-2-yl]methylcyanamide
CID 87337063
2-methyl-4-[methyl(oxolan-2-ylmethyl)amino]-2-(propan-2-ylamino)pentanenitrile
CID 64728090
(3R)-4-methoxy-3-methyl-3-[[(2R)-oxan-2-yl]methylamino]butan-1-ol
CID 97046341
2,4-dimethyl-2-N-(oxolan-2-ylmethyl)pentane-1,2-diamine
CID 65378602
2,2-dimethyl-3-(oxan-2-yl)propanenitrile
CID 122240166
2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile
CID 106495503
2,4-dimethyl-2-(oxan-2-ylmethylamino)pentanoic acid
CID 114998033
N-methoxy-1-(oxan-2-yl)methanamine
CID 60702614

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile?
The IUPAC name of 4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile (CID 66179830) is 4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile.
What is the SMILES notation for 4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile?
The canonical SMILES for 4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile is COC(CC(C)(C#N)NCC1CCCO1)OC.
What is the InChIKey of 4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile?
The InChIKey is DPKCBXNOWLQGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(9-13,7-11(15-2)16-3)14-8-10-5-4-6-17-10/h10-11,14H,4-8H2,1-3H3.
What are the key properties of 4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile?
4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile has a molecular weight of 242.32 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-methyl-2-(oxolan-2-ylmethylamino)butanenitrile is sourced from PubChem (CID 66179830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).