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

C16H20Cl3NO — CID 46228636

IUPAC(1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.Clc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCC2)cc1Cl
InChIInChI=1S/C16H19Cl2NO.ClH/c17-14-5-4-10(6-15(14)18)16-9-19-7-12(16)13(16)8-20-11-2-1-3-11;/h4-6,11-13,19H,1-3,7-9H2;1H/t12-,13-,16+;/m0./s1
InChIKeyAVDNQARKBDHXAZ-UBNPUMAJSA-N
MW348.70 g/mol
LogP4.07
Rot. Bonds4

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

(1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 46228636) has the molecular formula C16H20Cl3NO and a molecular weight of 348.70 g/mol. Its IUPAC name is (1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

Compound Name(1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
PubChem CID46228636
Molecular FormulaC16H20Cl3NO
Molecular Weight348.70 g/mol
Exact Mass347.06
IUPAC Name(1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.Clc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCC2)cc1Cl
InChIInChI=1S/C16H19Cl2NO.ClH/c17-14-5-4-10(6-15(14)18)16-9-19-7-12(16)13(16)8-20-11-2-1-3-11;/h4-6,11-13,19H,1-3,7-9H2;1H/t12-,13-,16+;/m0./s1
InChIKeyAVDNQARKBDHXAZ-UBNPUMAJSA-N
XLogP4.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.70
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The IUPAC name of (1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 46228636) is (1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride.
What is the SMILES notation for (1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The canonical SMILES for (1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride is Cl.Clc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCC2)cc1Cl.
What is the InChIKey of (1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The InChIKey is AVDNQARKBDHXAZ-UBNPUMAJSA-N. The full InChI is InChI=1S/C16H19Cl2NO.ClH/c17-14-5-4-10(6-15(14)18)16-9-19-7-12(16)13(16)8-20-11-2-1-3-11;/h4-6,11-13,19H,1-3,7-9H2;1H/t12-,13-,16+;/m0./s1.
What are the key properties of (1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
(1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 348.70 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 46228636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).