3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid

C13H29N3O2 — CID 82330442

IUPAC3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
SMILESCC(CN(CCCN(C)C)CCN(C)C)C(=O)O
InChIInChI=1S/C13H29N3O2/c1-12(13(17)18)11-16(10-9-15(4)5)8-6-7-14(2)3/h12H,6-11H2,1-5H3,(H,17,18)
InChIKeyPDWQQIBWRWQZLR-UHFFFAOYSA-N
MW259.39 g/mol
LogP0.52
Rot. Bonds10

About 3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid

3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid (PubChem CID 82330442) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
PubChem CID82330442
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Name3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
SMILESCC(CN(CCCN(C)C)CCN(C)C)C(=O)O
InChIInChI=1S/C13H29N3O2/c1-12(13(17)18)11-16(10-9-15(4)5)8-6-7-14(2)3/h12H,6-11H2,1-5H3,(H,17,18)
InChIKeyPDWQQIBWRWQZLR-UHFFFAOYSA-N
XLogP0.52
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(dimethylamino)propyl-(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid
CID 82330438
3-[3-(dimethylamino)propyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82330415
3-[3-(diethylamino)propyl-(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82329011
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
3-[3-hydroxypropyl(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82330162
3-[2-carboxyethyl(3-carboxypropyl)amino]-2-methylpropanoic acid
CID 82330638
3-[2-hydroxypropyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82330163
4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-2-(methylamino)butanoic acid
CID 55143158
3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82330297
3-[bis(2-methoxyethyl)amino]-2-methylpropanoic acid
CID 61418249
3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid
CID 82328033
3-[(2-amino-2-oxoethyl)-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid
CID 82326827

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid (CID 82330442) is 3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid is CC(CN(CCCN(C)C)CCN(C)C)C(=O)O.
What is the InChIKey of 3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid?
The InChIKey is PDWQQIBWRWQZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-12(13(17)18)11-16(10-9-15(4)5)8-6-7-14(2)3/h12H,6-11H2,1-5H3,(H,17,18).
What are the key properties of 3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid?
3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid has a molecular weight of 259.39 g/mol, XLogP of 0.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82330442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).