2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol

C12H25NO3 — CID 106253777

IUPAC2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CN1CC(OC)(OC)C1
InChIInChI=1S/C12H25NO3/c1-5-11(6-2,10-14)7-13-8-12(9-13,15-3)16-4/h14H,5-10H2,1-4H3
InChIKeyZXZYHQNHHYATAO-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.09
Rot. Bonds7

About 2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol

2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol (PubChem CID 106253777) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol
PubChem CID106253777
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CN1CC(OC)(OC)C1
InChIInChI=1S/C12H25NO3/c1-5-11(6-2,10-14)7-13-8-12(9-13,15-3)16-4/h14H,5-10H2,1-4H3
InChIKeyZXZYHQNHHYATAO-UHFFFAOYSA-N
XLogP1.09
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol
CID 103539263
2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutan-1-ol
CID 62930460
1-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylpyrrolidin-3-ol
CID 103358649
2-ethyl-2-[(3-propylazetidin-1-yl)methyl]butan-1-ol
CID 106253839
2-ethyl-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]butan-1-ol
CID 62272730
1-(3,3-dimethoxyazetidin-1-yl)-3-(dimethylamino)-2-methylpropan-2-ol
CID 106146261
2-ethyl-2-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]butan-1-ol
CID 107229026
2-(3,3-dimethoxyazetidin-1-yl)-N-methylethanamine
CID 79677531
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
3-(3,3-dimethoxyazetidin-1-yl)-4,4-dimethylpentan-1-ol
CID 106353639
N,2-diethyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]butan-1-amine
CID 107395092

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol (CID 106253777) is 2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)CN1CC(OC)(OC)C1.
What is the InChIKey of 2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol?
The InChIKey is ZXZYHQNHHYATAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-5-11(6-2,10-14)7-13-8-12(9-13,15-3)16-4/h14H,5-10H2,1-4H3.
What are the key properties of 2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol?
2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol has a molecular weight of 231.34 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 106253777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).