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

C18H28N2O — CID 162799691

IUPAC1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
SMILESCC[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(OC)cc1
InChIInChI=1S/C18H28N2O/c1-3-15-13-20-9-8-16(15)10-17(20)12-19-11-14-4-6-18(21-2)7-5-14/h4-7,15-17,19H,3,8-13H2,1-2H3/t15-,16+,17-/m1/s1
InChIKeyDBVYPDVCRPZJLK-IXDOHACOSA-N
MW288.44 g/mol
LogP2.91
Rot. Bonds6

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

1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine (PubChem CID 162799691) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
PubChem CID162799691
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
SMILESCC[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(OC)cc1
InChIInChI=1S/C18H28N2O/c1-3-15-13-20-9-8-16(15)10-17(20)12-19-11-14-4-6-18(21-2)7-5-14/h4-7,15-17,19H,3,8-13H2,1-2H3/t15-,16+,17-/m1/s1
InChIKeyDBVYPDVCRPZJLK-IXDOHACOSA-N
XLogP2.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360416
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-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-methoxyphenyl)thiourea
CID 162796244
1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 162915393
1-(3,5-dimethoxyphenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 11943322
4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline
CID 44716322
N-[(4-methoxyphenyl)methyl]-1-[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 75111257
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 834575
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
CID 74714285
N-[(4-methoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594150
[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate
CID 11943194

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine?
The IUPAC name of 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine (CID 162799691) is 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine is CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(OC)cc1.
What is the InChIKey of 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine?
The InChIKey is DBVYPDVCRPZJLK-IXDOHACOSA-N. The full InChI is InChI=1S/C18H28N2O/c1-3-15-13-20-9-8-16(15)10-17(20)12-19-11-14-4-6-18(21-2)7-5-14/h4-7,15-17,19H,3,8-13H2,1-2H3/t15-,16+,17-/m1/s1.
What are the key properties of 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine?
1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine has a molecular weight of 288.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 162799691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).