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

C16H24N2 — CID 17158935

IUPACN-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCc1ccc(CNC2CN3CCC2CC3)cc1
InChIInChI=1S/C16H24N2/c1-2-13-3-5-14(6-4-13)11-17-16-12-18-9-7-15(16)8-10-18/h3-6,15-17H,2,7-12H2,1H3
InChIKeyMQZUNIRCMOYFDW-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.43
Rot. Bonds4

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

N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 17158935) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID17158935
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC NameN-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCc1ccc(CNC2CN3CCC2CC3)cc1
InChIInChI=1S/C16H24N2/c1-2-13-3-5-14(6-4-13)11-17-16-12-18-9-7-15(16)8-10-18/h3-6,15-17H,2,7-12H2,1H3
InChIKeyMQZUNIRCMOYFDW-UHFFFAOYSA-N
XLogP2.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834550
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide
CID 43121641
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide
CID 43180262
N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158967
(3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 167828703
N-[(3-bromo-4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 83236019
(3R)-N-[(3-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834296
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 63270711
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43804095
N-[[4-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364574
N-[[2-(ethoxymethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 60924538
N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 82866707

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 17158935) is N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is CCc1ccc(CNC2CN3CCC2CC3)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is MQZUNIRCMOYFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-2-13-3-5-14(6-4-13)11-17-16-12-18-9-7-15(16)8-10-18/h3-6,15-17H,2,7-12H2,1H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 244.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 17158935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).