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

C16H22Cl3N — CID 70432541

IUPAC1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine;hydrochloride
SMILESCNC[C@@H]1C2CCC(CC2)[C@@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C16H21Cl2N.ClH/c1-19-9-13-10-2-4-11(5-3-10)16(13)12-6-7-14(17)15(18)8-12;/h6-8,10-11,13,16,19H,2-5,9H2,1H3;1H/t10?,11?,13-,16-;/m1./s1
InChIKeyUJDZTUBJBIXAGT-QYTBXVMCSA-N
MW334.72 g/mol
LogP5.15
Rot. Bonds3

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

1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine;hydrochloride (PubChem CID 70432541) has the molecular formula C16H22Cl3N and a molecular weight of 334.72 g/mol. Its IUPAC name is 1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine;hydrochloride
PubChem CID70432541
Molecular FormulaC16H22Cl3N
Molecular Weight334.72 g/mol
Exact Mass333.08
IUPAC Name1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine;hydrochloride
SMILESCNC[C@@H]1C2CCC(CC2)[C@@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C16H21Cl2N.ClH/c1-19-9-13-10-2-4-11(5-3-10)16(13)12-6-7-14(17)15(18)8-12;/h6-8,10-11,13,16,19H,2-5,9H2,1H3;1H/t10?,11?,13-,16-;/m1./s1
InChIKeyUJDZTUBJBIXAGT-QYTBXVMCSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.72
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine;hydrochloride (CID 70432541) is 1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine;hydrochloride is CNC[C@@H]1C2CCC(CC2)[C@@H]1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine;hydrochloride?
The InChIKey is UJDZTUBJBIXAGT-QYTBXVMCSA-N. The full InChI is InChI=1S/C16H21Cl2N.ClH/c1-19-9-13-10-2-4-11(5-3-10)16(13)12-6-7-14(17)15(18)8-12;/h6-8,10-11,13,16,19H,2-5,9H2,1H3;1H/t10?,11?,13-,16-;/m1./s1.
What are the key properties of 1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine;hydrochloride?
1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine;hydrochloride has a molecular weight of 334.72 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 70432541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).