3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal

C12H23NO3 — CID 114953407

IUPAC3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal
SMILESCN(CC(C)(C)C=O)CC1(O)CCOCC1
InChIInChI=1S/C12H23NO3/c1-11(2,10-14)8-13(3)9-12(15)4-6-16-7-5-12/h10,15H,4-9H2,1-3H3
InChIKeyLOEUIUQRDGBBDU-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.68
Rot. Bonds5

About 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal

3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal (PubChem CID 114953407) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal
PubChem CID114953407
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal
SMILESCN(CC(C)(C)C=O)CC1(O)CCOCC1
InChIInChI=1S/C12H23NO3/c1-11(2,10-14)8-13(3)9-12(15)4-6-16-7-5-12/h10,15H,4-9H2,1-3H3
InChIKeyLOEUIUQRDGBBDU-UHFFFAOYSA-N
XLogP0.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal
CID 114953397
4-[[ethyl(methyl)amino]methyl]oxan-4-ol
CID 115749552
1-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]cyclopentane-1-carbaldehyde
CID 114953386
4-[[[2,2-dimethyl-3-(2-methylpropylamino)propyl]-methylamino]methyl]oxan-4-ol
CID 114953606
4-[[(1-hydroxycyclohexyl)methyl-methylamino]methyl]oxan-4-ol
CID 114951907
4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol
CID 114265312
4-[[[3-(ethylamino)-2,2-dimethylbutyl]-methylamino]methyl]oxan-4-ol
CID 114953566
4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol
CID 114952430
4-[[methyl(2-methylpropyl)amino]methyl]oxan-4-ol
CID 115749283
4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]oxan-4-ol
CID 115746978
4-[[methyl(2-methylsulfanylethyl)amino]methyl]oxan-4-ol
CID 115750815
4-[[[1-(bromomethyl)cyclopropyl]methyl-methylamino]methyl]oxan-4-ol
CID 114952439

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal?
The IUPAC name of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal (CID 114953407) is 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal?
The canonical SMILES for 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal is CN(CC(C)(C)C=O)CC1(O)CCOCC1.
What is the InChIKey of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal?
The InChIKey is LOEUIUQRDGBBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(2,10-14)8-13(3)9-12(15)4-6-16-7-5-12/h10,15H,4-9H2,1-3H3.
What are the key properties of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal?
3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal has a molecular weight of 229.32 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylpropanal is sourced from PubChem (CID 114953407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).