1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one

C12H28N4O — CID 176864142

IUPAC1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(CNCCN)CNCCN
InChIInChI=1S/C12H28N4O/c1-12(2,3)11(17)10(8-15-6-4-13)9-16-7-5-14/h10,15-16H,4-9,13-14H2,1-3H3
InChIKeyLVHZRBFPOPWMCC-UHFFFAOYSA-N
MW244.38 g/mol
LogP-0.69
Rot. Bonds9

About 1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one

1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one (PubChem CID 176864142) has the molecular formula C12H28N4O and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one
PubChem CID176864142
Molecular FormulaC12H28N4O
Molecular Weight244.38 g/mol
Exact Mass244.23
IUPAC Name1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(CNCCN)CNCCN
InChIInChI=1S/C12H28N4O/c1-12(2,3)11(17)10(8-15-6-4-13)9-16-7-5-14/h10,15-16H,4-9,13-14H2,1-3H3
InChIKeyLVHZRBFPOPWMCC-UHFFFAOYSA-N
XLogP-0.69
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one (CID 176864142) is 1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)C(CNCCN)CNCCN.
What is the InChIKey of 1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one?
The InChIKey is LVHZRBFPOPWMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O/c1-12(2,3)11(17)10(8-15-6-4-13)9-16-7-5-14/h10,15-16H,4-9,13-14H2,1-3H3.
What are the key properties of 1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one?
1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one has a molecular weight of 244.38 g/mol, XLogP of -0.69, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 176864142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).