2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal

C14H28N2O2 — CID 173417276

IUPAC2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal
SMILESCCN(CC)CCC(C=O)C(=O)CCCN(C)C
InChIInChI=1S/C14H28N2O2/c1-5-16(6-2)11-9-13(12-17)14(18)8-7-10-15(3)4/h12-13H,5-11H2,1-4H3
InChIKeyBKDHMHFUWDENAU-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.44
Rot. Bonds11

About 2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal

2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal (PubChem CID 173417276) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal
PubChem CID173417276
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal
SMILESCCN(CC)CCC(C=O)C(=O)CCCN(C)C
InChIInChI=1S/C14H28N2O2/c1-5-16(6-2)11-9-13(12-17)14(18)8-7-10-15(3)4/h12-13H,5-11H2,1-4H3
InChIKeyBKDHMHFUWDENAU-UHFFFAOYSA-N
XLogP1.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-propylheptanal
CID 90932849
2-nonadecyl-3-oxodocosanal
CID 90945652
3-[2-(diethylamino)ethyl-[3-(dimethylamino)propyl]amino]propanoic acid
CID 82330394
5-(dimethylamino)pentan-2-one;ethane;methane
CID 153399889
(2S)-4-(dimethylamino)-2-hydroxybutanal
CID 144793391
15-(dimethylamino)-3-methylpentadecan-4-one
CID 143840613
9-amino-2-(6-aminohexyl)-3-oxononanal
CID 91427609
N-[3-(diethylamino)propyl]docosanamide;N-[3-(dimethylamino)propyl]hexadecanamide
CID 175423040
(1E)-5-(diethylamino)-1-hydroxyiminopentan-2-one;hydrochloride
CID 172954738
1-[3-(dimethylamino)propyl-ethylamino]pentan-2-one
CID 102995101
N',N'-diethyl-N,N-dimethylethane-1,2-diamine;ethane
CID 143296680
6-(diethylamino)-4-methylhexanoic acid
CID 79695206

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal?
The IUPAC name of 2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal (CID 173417276) is 2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal.
What is the SMILES notation for 2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal?
The canonical SMILES for 2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal is CCN(CC)CCC(C=O)C(=O)CCCN(C)C.
What is the InChIKey of 2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal?
The InChIKey is BKDHMHFUWDENAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-5-16(6-2)11-9-13(12-17)14(18)8-7-10-15(3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal?
2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal has a molecular weight of 256.39 g/mol, XLogP of 1.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl]-6-(dimethylamino)-3-oxohexanal is sourced from PubChem (CID 173417276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).