3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride

C8H22Cl3N3O2 — CID 138039817

IUPAC3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride
SMILESCNC(CNCCN(C)C)C(=O)O.Cl.Cl.Cl
InChIInChI=1S/C8H19N3O2.3ClH/c1-9-7(8(12)13)6-10-4-5-11(2)3;;;/h7,9-10H,4-6H2,1-3H3,(H,12,13);3*1H
InChIKeyIROBGPGDXPHCKA-UHFFFAOYSA-N
MW298.64 g/mol
LogP0.08
Rot. Bonds7

About 3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride

3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride (PubChem CID 138039817) has the molecular formula C8H22Cl3N3O2 and a molecular weight of 298.64 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride
PubChem CID138039817
Molecular FormulaC8H22Cl3N3O2
Molecular Weight298.64 g/mol
Exact Mass297.08
IUPAC Name3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride
SMILESCNC(CNCCN(C)C)C(=O)O.Cl.Cl.Cl
InChIInChI=1S/C8H19N3O2.3ClH/c1-9-7(8(12)13)6-10-4-5-11(2)3;;;/h7,9-10H,4-6H2,1-3H3,(H,12,13);3*1H
InChIKeyIROBGPGDXPHCKA-UHFFFAOYSA-N
XLogP0.08
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.64
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride?
The IUPAC name of 3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride (CID 138039817) is 3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride.
What is the SMILES notation for 3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride?
The canonical SMILES for 3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride is CNC(CNCCN(C)C)C(=O)O.Cl.Cl.Cl.
What is the InChIKey of 3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride?
The InChIKey is IROBGPGDXPHCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O2.3ClH/c1-9-7(8(12)13)6-10-4-5-11(2)3;;;/h7,9-10H,4-6H2,1-3H3,(H,12,13);3*1H.
What are the key properties of 3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride?
3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride has a molecular weight of 298.64 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethylamino]-2-(methylamino)propanoic acid;trihydrochloride is sourced from PubChem (CID 138039817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).