N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C16H30N2 — CID 60971601

IUPACN-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCC1CCC(CNC2CN3CCC2CC3)CC1
InChIInChI=1S/C16H30N2/c1-2-13-3-5-14(6-4-13)11-17-16-12-18-9-7-15(16)8-10-18/h13-17H,2-12H2,1H3
InChIKeyNXKMVLWANGNVAV-UHFFFAOYSA-N
MW250.43 g/mol
LogP2.89
Rot. Bonds4

About N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 60971601) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID60971601
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC NameN-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCC1CCC(CNC2CN3CCC2CC3)CC1
InChIInChI=1S/C16H30N2/c1-2-13-3-5-14(6-4-13)11-17-16-12-18-9-7-15(16)8-10-18/h13-17H,2-12H2,1H3
InChIKeyNXKMVLWANGNVAV-UHFFFAOYSA-N
XLogP2.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Quinuclidine, 2-((2-diethylaminoethyl)aminomethyl)-
CID 3053134
(2S,4S,5R)-2-Aminomethyl-5-ethylquinuclidine
CID 57350103
4,4'-Dimethyl-2,2'-bipiperidine (mixture of isomers)
CID 5232996
(2R,4S,5R)-2-Aminomethyl-5-ethylquinuclidine
CID 11401004
1-cyclohexyl-N-(2-piperidin-1-ylethyl)pentan-2-amine
CID 172451235
(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
rac-(2R,3S)-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 45087841
(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-[(2-Fluorocyclohexyl)methyl]-2-piperidin-2-ylpiperidine
CID 163123470
1-[(4-Fluorocyclohexyl)methyl]-2-piperidin-2-ylpiperidine
CID 163156087

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 60971601) is N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is CCC1CCC(CNC2CN3CCC2CC3)CC1.
What is the InChIKey of N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is NXKMVLWANGNVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-2-13-3-5-14(6-4-13)11-17-16-12-18-9-7-15(16)8-10-18/h13-17H,2-12H2,1H3.
What are the key properties of N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 250.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 60971601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).