N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine

C14H29N3 — CID 3053134

IUPACN-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCC1CC2CCN1CC2
InChIInChI=1S/C14H29N3/c1-3-16(4-2)10-7-15-12-14-11-13-5-8-17(14)9-6-13/h13-15H,3-12H2,1-2H3
InChIKeyVFOKXMSTGSPNOF-UHFFFAOYSA-N
MW239.41 g/mol
LogP1.40
Rot. Bonds7

About N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine

N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine (PubChem CID 3053134) has the molecular formula C14H29N3 and a molecular weight of 239.41 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine
PubChem CID3053134
Molecular FormulaC14H29N3
Molecular Weight239.41 g/mol
Exact Mass239.24
IUPAC NameN-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCC1CC2CCN1CC2
InChIInChI=1S/C14H29N3/c1-3-16(4-2)10-7-15-12-14-11-13-5-8-17(14)9-6-13/h13-15H,3-12H2,1-2H3
InChIKeyVFOKXMSTGSPNOF-UHFFFAOYSA-N
XLogP1.40
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-Azabicyclo(2.2.2)octan-3-amine
CID 719215
3-Aminoquinuclidine
CID 123238
Quinuclidine, 3-amino-, dihydrochloride
CID 197853
1-Azabicyclo(2.2.2)octan-3-amine, hydrochloride (1:2)
CID 18401282
1-Methyl-4-(piperidin-4-ylmethyl)piperazine
CID 23391792
1-Methyl-4-[2-(piperidin-4-yl)ethyl]piperazine
CID 4778264
(R)-(+)-3-Aminoquinuclidine Dihydrochloride
CID 12494972
(3S)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
CID 12494973
(2S,4S,5R)-2-Aminomethyl-5-ethylquinuclidine
CID 57350103
(2R,4S,5R)-2-Aminomethyl-5-ethylquinuclidine
CID 11401004
1-((1-Methyl-4-piperidinyl)methyl)piperazine
CID 2736942
4,4'-Dimethyl-2,2'-bipiperidine (mixture of isomers)
CID 5232996

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine (CID 3053134) is N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCC1CC2CCN1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine?
The InChIKey is VFOKXMSTGSPNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3/c1-3-16(4-2)10-7-15-12-14-11-13-5-8-17(14)9-6-13/h13-15H,3-12H2,1-2H3.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine?
N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine has a molecular weight of 239.41 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 3053134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).