4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol

C13H27NO3 — CID 114265312

IUPAC4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol
SMILESCN(CC(O)C(C)(C)C)CC1(O)CCOCC1
InChIInChI=1S/C13H27NO3/c1-12(2,3)11(15)9-14(4)10-13(16)5-7-17-8-6-13/h11,15-16H,5-10H2,1-4H3
InChIKeyFMQAQLALXXQRBH-UHFFFAOYSA-N
MW245.36 g/mol
LogP0.87
Rot. Bonds4

About 4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol

4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol (PubChem CID 114265312) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol
PubChem CID114265312
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol
SMILESCN(CC(O)C(C)(C)C)CC1(O)CCOCC1
InChIInChI=1S/C13H27NO3/c1-12(2,3)11(15)9-14(4)10-13(16)5-7-17-8-6-13/h11,15-16H,5-10H2,1-4H3
InChIKeyFMQAQLALXXQRBH-UHFFFAOYSA-N
XLogP0.87
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-3-dimethylamino-tetrahydropyran-4-ol
CID 15567023
4-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-ol
CID 114952655
4-[[2-Fluoroethyl(methyl)amino]methyl]oxan-4-ol
CID 114952815
4-[[Methyl(4,4,4-trifluorobutyl)amino]methyl]oxan-4-ol
CID 114952838
4-[[3-Fluoropropyl(methyl)amino]methyl]oxan-4-ol
CID 114952889
4-[[Methyl(3,3,3-trifluoropropyl)amino]methyl]oxan-4-ol
CID 115746978
4-[[2,2-Difluoroethyl(methyl)amino]methyl]oxan-4-ol
CID 115868923
4-[[Methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]oxan-4-ol
CID 115899447
4-[(Dimethylamino)methyl]oxan-4-ol
CID 15567028
4-(Ethoxymethyl)-1-methylpiperidin-3-ol
CID 20696750
2-[4-Methyl-4-(propan-2-yloxymethyl)piperidin-1-yl]ethanol
CID 58303691
2-[4-Methyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-1-yl]ethanol
CID 58365069

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol (CID 114265312) is 4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol is CN(CC(O)C(C)(C)C)CC1(O)CCOCC1.
What is the InChIKey of 4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol?
The InChIKey is FMQAQLALXXQRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-12(2,3)11(15)9-14(4)10-13(16)5-7-17-8-6-13/h11,15-16H,5-10H2,1-4H3.
What are the key properties of 4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol?
4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol has a molecular weight of 245.36 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 114265312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).