1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine

C17H23Cl2N — CID 6328354

IUPAC1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1C2CCC(CC2)[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23Cl2N/c1-20(2)10-14-11-3-5-12(6-4-11)17(14)13-7-8-15(18)16(19)9-13/h7-9,11-12,14,17H,3-6,10H2,1-2H3/t11?,12?,14-,17-/m0/s1
InChIKeyJOQQHMGSIKNGAF-NXDIHJKXSA-N
MW312.28 g/mol
LogP5.07
Rot. Bonds3

About 1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine

1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine (PubChem CID 6328354) has the molecular formula C17H23Cl2N and a molecular weight of 312.28 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine
PubChem CID6328354
Molecular FormulaC17H23Cl2N
Molecular Weight312.28 g/mol
Exact Mass311.12
IUPAC Name1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1C2CCC(CC2)[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23Cl2N/c1-20(2)10-14-11-3-5-12(6-4-11)17(14)13-7-8-15(18)16(19)9-13/h7-9,11-12,14,17H,3-6,10H2,1-2H3/t11?,12?,14-,17-/m0/s1
InChIKeyJOQQHMGSIKNGAF-NXDIHJKXSA-N
XLogP5.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

Cis-2-((2S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl)ethanamine
CID 24857759
N-((1-(3,4-dichlorophenyl)cyclohexyl)methyl)-N-methylethanamine
CID 53317143
n-((1-(3,4-Dichlorophenyl)cyclohexyl)methyl)-n-ethylethanamine
CID 53318434
trans-((2R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl)methanamine
CID 53320779
1-(1-(3,4-dichlorophenyl)cyclohexyl)-N,N-dimethylmethanamine
CID 53321058
3-(3,4-Dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine
CID 71541098
[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
cis-2-((2R,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl)ethanamine
CID 16656803
C-[3-(3,4-Dichloro-phenyl)-bicyclo[2.2.2]oct-2-yl]-methylamine
CID 20161638
(3aR,7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
CID 46701090
(3aS,7aR)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
CID 46701091

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine (CID 6328354) is 1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine is CN(C)C[C@H]1C2CCC(CC2)[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine?
The InChIKey is JOQQHMGSIKNGAF-NXDIHJKXSA-N. The full InChI is InChI=1S/C17H23Cl2N/c1-20(2)10-14-11-3-5-12(6-4-11)17(14)13-7-8-15(18)16(19)9-13/h7-9,11-12,14,17H,3-6,10H2,1-2H3/t11?,12?,14-,17-/m0/s1.
What are the key properties of 1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine?
1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine has a molecular weight of 312.28 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 6328354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).