1-(2-aminoethylamino)butane-2,3-dione

C6H12N2O2 — CID 57071284

IUPAC1-(2-aminoethylamino)butane-2,3-dione
SMILESCC(=O)C(=O)CNCCN
InChIInChI=1S/C6H12N2O2/c1-5(9)6(10)4-8-3-2-7/h8H,2-4,7H2,1H3
InChIKeySCVRDSQGNSBARF-UHFFFAOYSA-N
MW144.17 g/mol
LogP-1.31
Rot. Bonds5

About 1-(2-aminoethylamino)butane-2,3-dione

1-(2-aminoethylamino)butane-2,3-dione (PubChem CID 57071284) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is 1-(2-aminoethylamino)butane-2,3-dione.

Molecular Properties

Compound Name1-(2-aminoethylamino)butane-2,3-dione
PubChem CID57071284
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Name1-(2-aminoethylamino)butane-2,3-dione
SMILESCC(=O)C(=O)CNCCN
InChIInChI=1S/C6H12N2O2/c1-5(9)6(10)4-8-3-2-7/h8H,2-4,7H2,1H3
InChIKeySCVRDSQGNSBARF-UHFFFAOYSA-N
XLogP-1.31
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate
CID 173303961
pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate
CID 173203921
N'-(2-aminoethyl)ethane-1,2-diamine;cobalt(2+);acetate
CID 23344028
azanium;N'-(2-aminoethyl)ethane-1,2-diamine;iron(4+);pentaacetate
CID 157360906
disodium bis(2-(2-aminoethylamino)acetate)
CID 173036397
acetic acid;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081
acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466
sodium;2-(2-aminoethylamino)acetate;tris(ethane-1,2-diamine)
CID 23701740
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate
CID 158309087
trisodium;2-(2-aminoethylamino)ethanol;triacetate;hydrate
CID 172795947
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate
CID 172701648

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylamino)butane-2,3-dione?
The IUPAC name of 1-(2-aminoethylamino)butane-2,3-dione (CID 57071284) is 1-(2-aminoethylamino)butane-2,3-dione.
What is the SMILES notation for 1-(2-aminoethylamino)butane-2,3-dione?
The canonical SMILES for 1-(2-aminoethylamino)butane-2,3-dione is CC(=O)C(=O)CNCCN.
What is the InChIKey of 1-(2-aminoethylamino)butane-2,3-dione?
The InChIKey is SCVRDSQGNSBARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2/c1-5(9)6(10)4-8-3-2-7/h8H,2-4,7H2,1H3.
What are the key properties of 1-(2-aminoethylamino)butane-2,3-dione?
1-(2-aminoethylamino)butane-2,3-dione has a molecular weight of 144.17 g/mol, XLogP of -1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylamino)butane-2,3-dione is sourced from PubChem (CID 57071284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).