1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine

C17H24ClN — CID 10852732

IUPAC1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C17H24ClN/c1-19(2)11-16-12-6-8-13(9-7-12)17(16)14-4-3-5-15(18)10-14/h3-5,10,12-13,16-17H,6-9,11H2,1-2H3/t12?,13?,16-,17+/m0/s1
InChIKeyXAYGSYISSLIYTN-CXMPNGEBSA-N
MW277.84 g/mol
LogP4.42
Rot. Bonds3

About 1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine

1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine (PubChem CID 10852732) has the molecular formula C17H24ClN and a molecular weight of 277.84 g/mol. Its IUPAC name is 1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine
PubChem CID10852732
Molecular FormulaC17H24ClN
Molecular Weight277.84 g/mol
Exact Mass277.16
IUPAC Name1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C17H24ClN/c1-19(2)11-16-12-6-8-13(9-7-12)17(16)14-4-3-5-15(18)10-14/h3-5,10,12-13,16-17H,6-9,11H2,1-2H3/t12?,13?,16-,17+/m0/s1
InChIKeyXAYGSYISSLIYTN-CXMPNGEBSA-N
XLogP4.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.84
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine (CID 10852732) is 1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine is CN(C)C[C@H]1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of 1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine?
The InChIKey is XAYGSYISSLIYTN-CXMPNGEBSA-N. The full InChI is InChI=1S/C17H24ClN/c1-19(2)11-16-12-6-8-13(9-7-12)17(16)14-4-3-5-15(18)10-14/h3-5,10,12-13,16-17H,6-9,11H2,1-2H3/t12?,13?,16-,17+/m0/s1.
What are the key properties of 1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine?
1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine has a molecular weight of 277.84 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 10852732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).