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

C17H25Cl2N — CID 70431582

IUPAC1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine;hydrochloride
SMILESCN(C)C[C@@H]1C2CCC(CC2)[C@@H]1c1ccccc1Cl.Cl
InChIInChI=1S/C17H24ClN.ClH/c1-19(2)11-15-12-7-9-13(10-8-12)17(15)14-5-3-4-6-16(14)18;/h3-6,12-13,15,17H,7-11H2,1-2H3;1H/t12?,13?,15-,17-;/m1./s1
InChIKeyZENVFJGLHBUIOD-JLMWBHOVSA-N
MW314.30 g/mol
LogP4.84
Rot. Bonds3

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

1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine;hydrochloride (PubChem CID 70431582) has the molecular formula C17H25Cl2N and a molecular weight of 314.30 g/mol. Its IUPAC name is 1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine;hydrochloride
PubChem CID70431582
Molecular FormulaC17H25Cl2N
Molecular Weight314.30 g/mol
Exact Mass313.14
IUPAC Name1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine;hydrochloride
SMILESCN(C)C[C@@H]1C2CCC(CC2)[C@@H]1c1ccccc1Cl.Cl
InChIInChI=1S/C17H24ClN.ClH/c1-19(2)11-15-12-7-9-13(10-8-12)17(15)14-5-3-4-6-16(14)18;/h3-6,12-13,15,17H,7-11H2,1-2H3;1H/t12?,13?,15-,17-;/m1./s1
InChIKeyZENVFJGLHBUIOD-JLMWBHOVSA-N
XLogP4.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine;hydrochloride with MolForge

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Related Compounds

SR-31747
CID 6439330
(2S)-5-(2-chlorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 156021386
[3-(3,4-Dichloro-phenyl)-bicyclo[2.2.2]oct-2-ylmethyl]-dimethyl-amine
CID 10315762
[(2R,3S)-3-(3,4-Dichloro-phenyl)-bicyclo[2.2.2]oct-2-ylmethyl]-dimethyl-amine
CID 44024
1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine
CID 6328354
[(E)-3-(3-Chloro-4-cyclohexyl-phenyl)-allyl]-cyclohexyl-ethyl-amine
CID 6439331
4-(2-chlorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 42601569
5-(2-chlorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 118524962
Dimethyl-(3-phenyl-bicyclo[2.2.2]oct-2-ylmethyl)-amine
CID 40538
[(2S,3S)-3-(3-Chloro-phenyl)-bicyclo[2.2.2]oct-2-ylmethyl]-dimethyl-amine
CID 10852732
[3-(3-Chloro-phenyl)-bicyclo[2.2.2]oct-2-ylmethyl]-dimethyl-amine
CID 21512442
N-{[(2R,3S)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-2-yl]methyl}-N,N-dimethylamine
CID 44404914

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine;hydrochloride?
The IUPAC name of 1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine;hydrochloride (CID 70431582) is 1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine;hydrochloride.
What is the SMILES notation for 1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine;hydrochloride?
The canonical SMILES for 1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine;hydrochloride is CN(C)C[C@@H]1C2CCC(CC2)[C@@H]1c1ccccc1Cl.Cl.
What is the InChIKey of 1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine;hydrochloride?
The InChIKey is ZENVFJGLHBUIOD-JLMWBHOVSA-N. The full InChI is InChI=1S/C17H24ClN.ClH/c1-19(2)11-15-12-7-9-13(10-8-12)17(15)14-5-3-4-6-16(14)18;/h3-6,12-13,15,17H,7-11H2,1-2H3;1H/t12?,13?,15-,17-;/m1./s1.
What are the key properties of 1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine;hydrochloride?
1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine;hydrochloride has a molecular weight of 314.30 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine;hydrochloride is sourced from PubChem (CID 70431582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).