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

C18H34N2 — CID 104574757

IUPACN-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC(C)(C)C1CCC(CNC2CN3CCC2CC3)CC1
InChIInChI=1S/C18H34N2/c1-18(2,3)16-6-4-14(5-7-16)12-19-17-13-20-10-8-15(17)9-11-20/h14-17,19H,4-13H2,1-3H3
InChIKeyXIZKZHOCPBFJGX-UHFFFAOYSA-N
MW278.48 g/mol
LogP3.52
Rot. Bonds3

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

N-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 104574757) has the molecular formula C18H34N2 and a molecular weight of 278.48 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID104574757
Molecular FormulaC18H34N2
Molecular Weight278.48 g/mol
Exact Mass278.27
IUPAC NameN-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC(C)(C)C1CCC(CNC2CN3CCC2CC3)CC1
InChIInChI=1S/C18H34N2/c1-18(2,3)16-6-4-14(5-7-16)12-19-17-13-20-10-8-15(17)9-11-20/h14-17,19H,4-13H2,1-3H3
InChIKeyXIZKZHOCPBFJGX-UHFFFAOYSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

(3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28948976
N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 60971601
N-(oxan-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 55208858
tert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate
CID 103759161
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]cyclohexan-1-ol
CID 114146600
N-(cyclohex-3-en-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43201367
N-[(4-tert-butylcyclohexyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 104574898
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 28596292
tert-butyl 4-[(1-azabicyclo[3.2.1]octan-4-ylamino)methyl]piperidine-1-carboxylate
CID 107241575
4-[(1-azabicyclo[3.2.1]octan-4-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 105366218
N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158935
3-[(4-tert-butylcyclohexyl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 114629186

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 104574757) is N-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is CC(C)(C)C1CCC(CNC2CN3CCC2CC3)CC1.
What is the InChIKey of N-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is XIZKZHOCPBFJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2/c1-18(2,3)16-6-4-14(5-7-16)12-19-17-13-20-10-8-15(17)9-11-20/h14-17,19H,4-13H2,1-3H3.
What are the key properties of N-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 278.48 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 104574757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).