2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid

C12H25N3O2 — CID 66173896

IUPAC2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid
SMILESCC(NCC(C)(C)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H25N3O2/c1-10(11(16)17)13-9-12(2,3)15-7-5-14(4)6-8-15/h10,13H,5-9H2,1-4H3,(H,16,17)
InChIKeyXRSGLTIIGSVPMG-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.08
Rot. Bonds5

About 2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid

2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid (PubChem CID 66173896) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid
PubChem CID66173896
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid
SMILESCC(NCC(C)(C)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H25N3O2/c1-10(11(16)17)13-9-12(2,3)15-7-5-14(4)6-8-15/h10,13H,5-9H2,1-4H3,(H,16,17)
InChIKeyXRSGLTIIGSVPMG-UHFFFAOYSA-N
XLogP0.08
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid?
The IUPAC name of 2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid (CID 66173896) is 2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid is CC(NCC(C)(C)N1CCN(C)CC1)C(=O)O.
What is the InChIKey of 2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid?
The InChIKey is XRSGLTIIGSVPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-10(11(16)17)13-9-12(2,3)15-7-5-14(4)6-8-15/h10,13H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid?
2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid has a molecular weight of 243.35 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]propanoic acid is sourced from PubChem (CID 66173896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).