4-(2-aminoethylamino)butan-2-one

C6H14N2O — CID 20600749

IUPAC4-(2-aminoethylamino)butan-2-one
SMILESCC(=O)CCNCCN
InChIInChI=1S/C6H14N2O/c1-6(9)2-4-8-5-3-7/h8H,2-5,7H2,1H3
InChIKeyPBTDLJGHTWQGDN-UHFFFAOYSA-N
MW130.19 g/mol
LogP-0.49
Rot. Bonds5

About 4-(2-aminoethylamino)butan-2-one

4-(2-aminoethylamino)butan-2-one (PubChem CID 20600749) has the molecular formula C6H14N2O and a molecular weight of 130.19 g/mol. Its IUPAC name is 4-(2-aminoethylamino)butan-2-one.

Molecular Properties

Compound Name4-(2-aminoethylamino)butan-2-one
PubChem CID20600749
Molecular FormulaC6H14N2O
Molecular Weight130.19 g/mol
Exact Mass130.11
IUPAC Name4-(2-aminoethylamino)butan-2-one
SMILESCC(=O)CCNCCN
InChIInChI=1S/C6H14N2O/c1-6(9)2-4-8-5-3-7/h8H,2-5,7H2,1H3
InChIKeyPBTDLJGHTWQGDN-UHFFFAOYSA-N
XLogP-0.49
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(2-aminoethylamino)butan-2-one?
The IUPAC name of 4-(2-aminoethylamino)butan-2-one (CID 20600749) is 4-(2-aminoethylamino)butan-2-one.
What is the SMILES notation for 4-(2-aminoethylamino)butan-2-one?
The canonical SMILES for 4-(2-aminoethylamino)butan-2-one is CC(=O)CCNCCN.
What is the InChIKey of 4-(2-aminoethylamino)butan-2-one?
The InChIKey is PBTDLJGHTWQGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O/c1-6(9)2-4-8-5-3-7/h8H,2-5,7H2,1H3.
What are the key properties of 4-(2-aminoethylamino)butan-2-one?
4-(2-aminoethylamino)butan-2-one has a molecular weight of 130.19 g/mol, XLogP of -0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)butan-2-one is sourced from PubChem (CID 20600749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).