2-[diaminomethyl(methyl)azaniumyl]acetate

C4H11N3O2 — CID 163179412

IUPAC2-[diaminomethyl(methyl)azaniumyl]acetate
SMILESC[NH+](CC(=O)[O-])C(N)N
InChIInChI=1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)
InChIKeyYNHURFGTTODJOO-UHFFFAOYSA-N
MW133.15 g/mol
LogP-4.55
Rot. Bonds3

About 2-[diaminomethyl(methyl)azaniumyl]acetate

2-[diaminomethyl(methyl)azaniumyl]acetate (PubChem CID 163179412) has the molecular formula C4H11N3O2 and a molecular weight of 133.15 g/mol. Its IUPAC name is 2-[diaminomethyl(methyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[diaminomethyl(methyl)azaniumyl]acetate
PubChem CID163179412
Molecular FormulaC4H11N3O2
Molecular Weight133.15 g/mol
Exact Mass133.09
IUPAC Name2-[diaminomethyl(methyl)azaniumyl]acetate
SMILESC[NH+](CC(=O)[O-])C(N)N
InChIInChI=1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)
InChIKeyYNHURFGTTODJOO-UHFFFAOYSA-N
XLogP-4.55
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 5-4.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane-1,1,2-triamine;technetium(5+);pentaacetate
CID 173284833
2-[(2-amino-2-oxoethyl)-(carboxylatomethyl)azaniumyl]acetate
CID 7018168
dimethyl(propan-2-yl)azanium acetate
CID 22134361
(2S)-2-amino-4,4-dimethylpentanoate
CID 149433644
dimagnesium;2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-(carboxylatomethyl)azaniumyl]acetate
CID 154706747
(2S)-2-aminopropanoate
CID 5460980
trisodium;(2S)-2-amino-3-hydroxypropanoate;diacetate
CID 141087880
tris(2-aminoacetate);propan-2-olate;titanium(4+)
CID 138401384
tris(carboxymethyl)azanium acetate
CID 90094500
2-aminobutanedioate
CID 4519554
sodium;2-aminopropanoic acid;acetate
CID 159185216
trisodium;propanoate
CID 86625665

Frequently Asked Questions

What is the IUPAC name of 2-[diaminomethyl(methyl)azaniumyl]acetate?
The IUPAC name of 2-[diaminomethyl(methyl)azaniumyl]acetate (CID 163179412) is 2-[diaminomethyl(methyl)azaniumyl]acetate.
What is the SMILES notation for 2-[diaminomethyl(methyl)azaniumyl]acetate?
The canonical SMILES for 2-[diaminomethyl(methyl)azaniumyl]acetate is C[NH+](CC(=O)[O-])C(N)N.
What is the InChIKey of 2-[diaminomethyl(methyl)azaniumyl]acetate?
The InChIKey is YNHURFGTTODJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9).
What are the key properties of 2-[diaminomethyl(methyl)azaniumyl]acetate?
2-[diaminomethyl(methyl)azaniumyl]acetate has a molecular weight of 133.15 g/mol, XLogP of -4.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diaminomethyl(methyl)azaniumyl]acetate is sourced from PubChem (CID 163179412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).