(1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride

C14H18Cl3NO — CID 46228786

IUPAC(1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCOCCC1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21.Cl
InChIInChI=1S/C14H17Cl2NO.ClH/c1-18-5-4-14(10-7-17-8-11(10)14)9-2-3-12(15)13(16)6-9;/h2-3,6,10-11,17H,4-5,7-8H2,1H3;1H/t10-,11+,14?;
InChIKeyWZYMYZUFIBBREW-LSHWYJCTSA-N
MW322.66 g/mol
LogP3.54
Rot. Bonds4

About (1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride

(1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 46228786) has the molecular formula C14H18Cl3NO and a molecular weight of 322.66 g/mol. Its IUPAC name is (1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

Compound Name(1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
PubChem CID46228786
Molecular FormulaC14H18Cl3NO
Molecular Weight322.66 g/mol
Exact Mass321.05
IUPAC Name(1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCOCCC1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21.Cl
InChIInChI=1S/C14H17Cl2NO.ClH/c1-18-5-4-14(10-7-17-8-11(10)14)9-2-3-12(15)13(16)6-9;/h2-3,6,10-11,17H,4-5,7-8H2,1H3;1H/t10-,11+,14?;
InChIKeyWZYMYZUFIBBREW-LSHWYJCTSA-N
XLogP3.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.66
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The IUPAC name of (1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 46228786) is (1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride.
What is the SMILES notation for (1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The canonical SMILES for (1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride is COCCC1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21.Cl.
What is the InChIKey of (1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The InChIKey is WZYMYZUFIBBREW-LSHWYJCTSA-N. The full InChI is InChI=1S/C14H17Cl2NO.ClH/c1-18-5-4-14(10-7-17-8-11(10)14)9-2-3-12(15)13(16)6-9;/h2-3,6,10-11,17H,4-5,7-8H2,1H3;1H/t10-,11+,14?;.
What are the key properties of (1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
(1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 322.66 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 46228786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).