N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine

C17H26N2 — CID 45360416

IUPACN-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccccc1
InChIInChI=1S/C17H26N2/c1-2-15-13-19-9-8-16(15)10-17(19)12-18-11-14-6-4-3-5-7-14/h3-7,15-18H,2,8-13H2,1H3/t15-,16-,17+/m0/s1
InChIKeyWQNXLNRVZTWVMY-YESZJQIVSA-N
MW258.41 g/mol
LogP2.90
Rot. Bonds5

About N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine

N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 45360416) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID45360416
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC NameN-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccccc1
InChIInChI=1S/C17H26N2/c1-2-15-13-19-9-8-16(15)10-17(19)12-18-11-14-6-4-3-5-7-14/h3-7,15-18H,2,8-13H2,1H3/t15-,16-,17+/m0/s1
InChIKeyWQNXLNRVZTWVMY-YESZJQIVSA-N
XLogP2.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine with MolForge

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Related Compounds

1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 162799691
4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline
CID 44716351
1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 74576611
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
CID 74714285
N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162797023
N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
CID 162797042
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 73147368
N-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide
CID 11141157
N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide
CID 11808799
N-benzyl-1-(2-ethylcyclohexyl)methanamine
CID 130974356
1-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-methoxyphenyl)thiourea
CID 162796244
(2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane
CID 101047368

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 45360416) is N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine is CC[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccccc1.
What is the InChIKey of N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is WQNXLNRVZTWVMY-YESZJQIVSA-N. The full InChI is InChI=1S/C17H26N2/c1-2-15-13-19-9-8-16(15)10-17(19)12-18-11-14-6-4-3-5-7-14/h3-7,15-18H,2,8-13H2,1H3/t15-,16-,17+/m0/s1.
What are the key properties of N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 258.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 45360416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).