3,7-bis(3-aminopropylamino)heptan-2-one

C13H30N4O — CID 18725282

IUPAC3,7-bis(3-aminopropylamino)heptan-2-one
SMILESCC(=O)C(CCCCNCCCN)NCCCN
InChIInChI=1S/C13H30N4O/c1-12(18)13(17-11-5-8-15)6-2-3-9-16-10-4-7-14/h13,16-17H,2-11,14-15H2,1H3
InChIKeyGHNRKRDIMMPYBE-UHFFFAOYSA-N
MW258.41 g/mol
LogP-0.01
Rot. Bonds13

About 3,7-bis(3-aminopropylamino)heptan-2-one

3,7-bis(3-aminopropylamino)heptan-2-one (PubChem CID 18725282) has the molecular formula C13H30N4O and a molecular weight of 258.41 g/mol. Its IUPAC name is 3,7-bis(3-aminopropylamino)heptan-2-one.

Molecular Properties

Compound Name3,7-bis(3-aminopropylamino)heptan-2-one
PubChem CID18725282
Molecular FormulaC13H30N4O
Molecular Weight258.41 g/mol
Exact Mass258.24
IUPAC Name3,7-bis(3-aminopropylamino)heptan-2-one
SMILESCC(=O)C(CCCCNCCCN)NCCCN
InChIInChI=1S/C13H30N4O/c1-12(18)13(17-11-5-8-15)6-2-3-9-16-10-4-7-14/h13,16-17H,2-11,14-15H2,1H3
InChIKeyGHNRKRDIMMPYBE-UHFFFAOYSA-N
XLogP-0.01
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 5-0.01
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

7-(N-(3-Aminopropyl)amino)heptan-2-one
CID 129689
7-[3-(Dimethylamino)propylamino]heptan-2-one
CID 14484877
7-[3-(Diethylamino)propylamino]heptan-2-one
CID 14484879
3-Amino-1-(cyclopropylamino)heptan-2-one
CID 10103872
7-(3-Aminopropylamino)heptan-2-one;dihydrochloride
CID 14484876
(3S)-3-Amino-1-(cyclopropylamino)heptan-2-one
CID 23647798
1-Piperidin-1-ium-2-ylpropan-1-one
CID 25200953
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
1-Acetylspermine
CID 59119182
2-(Butylamino)cyclohexan-1-one
CID 67932928
8-Amino-1,1,1-trifluoro-3-(pentylamino)octan-2-one
CID 57178177
(3S)-7-amino-3-[fluoro(methyl)amino]heptan-2-one
CID 175991703

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(3-aminopropylamino)heptan-2-one?
The IUPAC name of 3,7-bis(3-aminopropylamino)heptan-2-one (CID 18725282) is 3,7-bis(3-aminopropylamino)heptan-2-one.
What is the SMILES notation for 3,7-bis(3-aminopropylamino)heptan-2-one?
The canonical SMILES for 3,7-bis(3-aminopropylamino)heptan-2-one is CC(=O)C(CCCCNCCCN)NCCCN.
What is the InChIKey of 3,7-bis(3-aminopropylamino)heptan-2-one?
The InChIKey is GHNRKRDIMMPYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4O/c1-12(18)13(17-11-5-8-15)6-2-3-9-16-10-4-7-14/h13,16-17H,2-11,14-15H2,1H3.
What are the key properties of 3,7-bis(3-aminopropylamino)heptan-2-one?
3,7-bis(3-aminopropylamino)heptan-2-one has a molecular weight of 258.41 g/mol, XLogP of -0.01, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(3-aminopropylamino)heptan-2-one is sourced from PubChem (CID 18725282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).