3,6-bis(3-aminopropylamino)hexan-2-one

C12H28N4O — CID 59119182

IUPAC3,6-bis(3-aminopropylamino)hexan-2-one
SMILESCC(=O)C(CCCNCCCN)NCCCN
InChIInChI=1S/C12H28N4O/c1-11(17)12(16-10-4-7-14)5-2-8-15-9-3-6-13/h12,15-16H,2-10,13-14H2,1H3
InChIKeyCWXDHUYHKOAIIY-UHFFFAOYSA-N
MW244.38 g/mol
LogP-0.40
Rot. Bonds12

About 3,6-bis(3-aminopropylamino)hexan-2-one

3,6-bis(3-aminopropylamino)hexan-2-one (PubChem CID 59119182) has the molecular formula C12H28N4O and a molecular weight of 244.38 g/mol. Its IUPAC name is 3,6-bis(3-aminopropylamino)hexan-2-one.

Molecular Properties

Compound Name3,6-bis(3-aminopropylamino)hexan-2-one
PubChem CID59119182
Molecular FormulaC12H28N4O
Molecular Weight244.38 g/mol
Exact Mass244.23
IUPAC Name3,6-bis(3-aminopropylamino)hexan-2-one
SMILESCC(=O)C(CCCNCCCN)NCCCN
InChIInChI=1S/C12H28N4O/c1-11(17)12(16-10-4-7-14)5-2-8-15-9-3-6-13/h12,15-16H,2-10,13-14H2,1H3
InChIKeyCWXDHUYHKOAIIY-UHFFFAOYSA-N
XLogP-0.40
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 5-0.40
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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Related Compounds

3-Amino-1-(cyclopropylamino)heptan-2-one
CID 10103872
(3S)-3-Amino-1-(cyclopropylamino)heptan-2-one
CID 23647798
2-[(4S)-4-(methylamino)-5-oxohexyl]guanidine
CID 58651720
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
2-(Butylamino)cyclohexan-1-one
CID 67932928
Diacethylspermine
CID 138858105
3,6-Bis(3-aminopropylamino)-1,1,1-trifluorohexan-2-one
CID 140499526
6-[Methyl(2,2,2-trifluoroethyl)amino]-1-(propan-2-ylamino)hexan-2-one
CID 149552340
5-[2-[2-Fluoroethyl(propan-2-yl)amino]ethyl]pyrrolidin-3-one
CID 176601132
1-Acetylspermine trihydrochloride
CID 129709823
1-Acetyl-1,7-diamino-4-azaheptane
CID 129843914
1-Acetyl-1,11-diamino-4,8-diazaundecane
CID 129844125

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3-aminopropylamino)hexan-2-one?
The IUPAC name of 3,6-bis(3-aminopropylamino)hexan-2-one (CID 59119182) is 3,6-bis(3-aminopropylamino)hexan-2-one.
What is the SMILES notation for 3,6-bis(3-aminopropylamino)hexan-2-one?
The canonical SMILES for 3,6-bis(3-aminopropylamino)hexan-2-one is CC(=O)C(CCCNCCCN)NCCCN.
What is the InChIKey of 3,6-bis(3-aminopropylamino)hexan-2-one?
The InChIKey is CWXDHUYHKOAIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O/c1-11(17)12(16-10-4-7-14)5-2-8-15-9-3-6-13/h12,15-16H,2-10,13-14H2,1H3.
What are the key properties of 3,6-bis(3-aminopropylamino)hexan-2-one?
3,6-bis(3-aminopropylamino)hexan-2-one has a molecular weight of 244.38 g/mol, XLogP of -0.40, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3-aminopropylamino)hexan-2-one is sourced from PubChem (CID 59119182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).