3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid

C13H26N2O3 — CID 55243604

IUPAC3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid
SMILESCN(C)CCCN(C)CC1(C(=O)O)CCCOC1
InChIInChI=1S/C13H26N2O3/c1-14(2)7-5-8-15(3)10-13(12(16)17)6-4-9-18-11-13/h4-11H2,1-3H3,(H,16,17)
InChIKeyLCMFLORRPUAHEO-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.75
Rot. Bonds7

About 3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid

3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid (PubChem CID 55243604) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid
PubChem CID55243604
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid
SMILESCN(C)CCCN(C)CC1(C(=O)O)CCCOC1
InChIInChI=1S/C13H26N2O3/c1-14(2)7-5-8-15(3)10-13(12(16)17)6-4-9-18-11-13/h4-11H2,1-3H3,(H,16,17)
InChIKeyLCMFLORRPUAHEO-UHFFFAOYSA-N
XLogP0.75
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(dimethylamino)methyl]oxane-3-carboxylic acid
CID 63740353
3-[[methyl(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272540
3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid
CID 63747090
1-[[butyl(methyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 62271739
3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid
CID 63745371
3-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]oxolane-3-carboxylic acid
CID 105417376
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]oxolane-3-carboxylic acid
CID 62271963
3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid
CID 55242439
1-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 63008835
3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid
CID 79489776
3-[[benzyl(methyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272842
3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid
CID 63745893

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid (CID 55243604) is 3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid is CN(C)CCCN(C)CC1(C(=O)O)CCCOC1.
What is the InChIKey of 3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid?
The InChIKey is LCMFLORRPUAHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-14(2)7-5-8-15(3)10-13(12(16)17)6-4-9-18-11-13/h4-11H2,1-3H3,(H,16,17).
What are the key properties of 3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid?
3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid has a molecular weight of 258.36 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 55243604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).