1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine

C15H31N3 — CID 83162240

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine
SMILESCCNC(CCCC(C)C)C1CN2CCN1CC2
InChIInChI=1S/C15H31N3/c1-4-16-14(7-5-6-13(2)3)15-12-17-8-10-18(15)11-9-17/h13-16H,4-12H2,1-3H3
InChIKeyNDPLARVLPQEPJJ-UHFFFAOYSA-N
MW253.43 g/mol
LogP1.79
Rot. Bonds7

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine (PubChem CID 83162240) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine
PubChem CID83162240
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine
SMILESCCNC(CCCC(C)C)C1CN2CCN1CC2
InChIInChI=1S/C15H31N3/c1-4-16-14(7-5-6-13(2)3)15-12-17-8-10-18(15)11-9-17/h13-16H,4-12H2,1-3H3
InChIKeyNDPLARVLPQEPJJ-UHFFFAOYSA-N
XLogP1.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine (CID 83162240) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine is CCNC(CCCC(C)C)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine?
The InChIKey is NDPLARVLPQEPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3/c1-4-16-14(7-5-6-13(2)3)15-12-17-8-10-18(15)11-9-17/h13-16H,4-12H2,1-3H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine has a molecular weight of 253.43 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine is sourced from PubChem (CID 83162240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).