2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol

C13H27NO3 — CID 103539263

IUPAC2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CN1CC(OC)C(OC)C1
InChIInChI=1S/C13H27NO3/c1-5-13(6-2,10-15)9-14-7-11(16-3)12(8-14)17-4/h11-12,15H,5-10H2,1-4H3
InChIKeyVFVHAXGPQIZHBS-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.13
Rot. Bonds7

About 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol

2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol (PubChem CID 103539263) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol
PubChem CID103539263
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CN1CC(OC)C(OC)C1
InChIInChI=1S/C13H27NO3/c1-5-13(6-2,10-15)9-14-7-11(16-3)12(8-14)17-4/h11-12,15H,5-10H2,1-4H3
InChIKeyVFVHAXGPQIZHBS-UHFFFAOYSA-N
XLogP1.13
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol
CID 103541667
3-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(methylamino)propan-1-ol
CID 103540808
2-[(3,3-dimethoxyazetidin-1-yl)methyl]-2-ethylbutan-1-ol
CID 106253777
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
2-amino-2-cyclopropyl-3-(3,4-dimethoxypyrrolidin-1-yl)propan-1-ol
CID 103540837
2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutan-1-ol
CID 62930460
methyl 3-(3,4-dimethoxypyrrolidin-1-yl)-2-hydroxy-2-methylpropanoate
CID 103535263
methyl 3-(3,4-dimethoxypyrrolidin-1-yl)-2-(ethylamino)-2-methylpropanoate
CID 103538112
4-(3,4-dimethoxypyrrolidin-1-yl)-2-(ethylamino)-2-methylbutan-1-ol
CID 103540799
2-ethyl-2-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]butan-1-ol
CID 107229026
2-cyclopropyl-3-(3,4-dimethoxypyrrolidin-1-yl)-2-(ethylamino)propanoic acid
CID 103538194

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol (CID 103539263) is 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)CN1CC(OC)C(OC)C1.
What is the InChIKey of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol?
The InChIKey is VFVHAXGPQIZHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-5-13(6-2,10-15)9-14-7-11(16-3)12(8-14)17-4/h11-12,15H,5-10H2,1-4H3.
What are the key properties of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol?
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol has a molecular weight of 245.36 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 103539263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).