N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine

C16H31N3 — CID 79974264

IUPACN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine
SMILESCCNC(C1CCC(C)CC1)C1CN2CCN1CC2
InChIInChI=1S/C16H31N3/c1-3-17-16(14-6-4-13(2)5-7-14)15-12-18-8-10-19(15)11-9-18/h13-17H,3-12H2,1-2H3
InChIKeyJOCPYQIVYWMEPN-UHFFFAOYSA-N
MW265.44 g/mol
LogP1.79
Rot. Bonds4

About N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine

N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine (PubChem CID 79974264) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine
PubChem CID79974264
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine
SMILESCCNC(C1CCC(C)CC1)C1CN2CCN1CC2
InChIInChI=1S/C16H31N3/c1-3-17-16(14-6-4-13(2)5-7-14)15-12-18-8-10-19(15)11-9-18/h13-17H,3-12H2,1-2H3
InChIKeyJOCPYQIVYWMEPN-UHFFFAOYSA-N
XLogP1.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Quinuclidine, 2-((2-diethylaminoethyl)aminomethyl)-
CID 3053134
(2S,4R,9aS)-2-methyl-4-[[(2S)-piperidin-2-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 10106172
2-methyl-4-(piperidin-2-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 74343390
4-N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 113780
trans-3-(2-Piperidinyl)quinuclidine
CID 24845960
cis-3-(2-Piperidinyl)quinuclidine
CID 44152404
(2R,4R,9aS)-2-methyl-4-[[(2S)-piperidin-2-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 163006132
1-Azatricyclo[3.3.1.13,7]decan-2-ylmethanamine
CID 18937849
2,2,6,6-tetramethyl-N-[2-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]ethyl]piperidin-4-amine
CID 19012784
2-(2-Aminopropan-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
CID 19108404
2-(Dimethylaminomethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 19108409
2-(4-Aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-amine
CID 19108420

Frequently Asked Questions

What is the IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine?
The IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine (CID 79974264) is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine is CCNC(C1CCC(C)CC1)C1CN2CCN1CC2.
What is the InChIKey of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine?
The InChIKey is JOCPYQIVYWMEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-3-17-16(14-6-4-13(2)5-7-14)15-12-18-8-10-19(15)11-9-18/h13-17H,3-12H2,1-2H3.
What are the key properties of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine?
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine has a molecular weight of 265.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 79974264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).