4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol

C12H25NO3 — CID 81419874

IUPAC4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol
SMILESCCC(C)(CO)CNCC1(O)CCOCC1
InChIInChI=1S/C12H25NO3/c1-3-11(2,10-14)8-13-9-12(15)4-6-16-7-5-12/h13-15H,3-10H2,1-2H3
InChIKeyKPRMIJMPHIHHIC-UHFFFAOYSA-N
MW231.34 g/mol
LogP0.53
Rot. Bonds6

About 4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol

4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol (PubChem CID 81419874) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol
PubChem CID81419874
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol
SMILESCCC(C)(CO)CNCC1(O)CCOCC1
InChIInChI=1S/C12H25NO3/c1-3-11(2,10-14)8-13-9-12(15)4-6-16-7-5-12/h13-15H,3-10H2,1-2H3
InChIKeyKPRMIJMPHIHHIC-UHFFFAOYSA-N
XLogP0.53
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methylpropane-1,3-diol
CID 106100783
2-methyl-2-[[(1-methylcyclopropyl)methylamino]methyl]butan-1-ol
CID 107166672
2-methyl-2-[[(1-methylcyclopentyl)methylamino]methyl]butan-1-ol
CID 81418444
3-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]oxolan-3-ol
CID 106099957
3-[[(2-ethyl-2-hydroxybutyl)amino]methyl]oxolan-3-ol
CID 106100787
4-(ethylaminomethyl)oxepan-4-ol
CID 65080985
4-[[(3-methyloxetan-3-yl)methylamino]methyl]oxan-4-ol
CID 81130877
4-[(2-methylidenebutylamino)methyl]oxan-4-ol
CID 81131211
4-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-4-ol
CID 115746977
3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile
CID 81413090
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol
CID 116615682
N-butan-2-yl-2-[(4-hydroxyoxan-4-yl)methylamino]acetamide
CID 81131141

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol (CID 81419874) is 4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol is CCC(C)(CO)CNCC1(O)CCOCC1.
What is the InChIKey of 4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol?
The InChIKey is KPRMIJMPHIHHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-3-11(2,10-14)8-13-9-12(15)4-6-16-7-5-12/h13-15H,3-10H2,1-2H3.
What are the key properties of 4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol?
4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol has a molecular weight of 231.34 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol is sourced from PubChem (CID 81419874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).