1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride

C12H16ClNO — CID 169443718

IUPAC1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.[2H]C1([2H])NCC2(c3cccc(OC)c3)C([2H])([2H])C12[2H]
InChIInChI=1S/C12H15NO.ClH/c1-14-11-4-2-3-9(5-11)12-6-10(12)7-13-8-12;/h2-5,10,13H,6-8H2,1H3;1H/i6D2,7D2,10D;
InChIKeyPSYNSXFREHGANL-VZOIQLPASA-N
MW230.75 g/mol
LogP1.98
Rot. Bonds2

About 1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride

1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 169443718) has the molecular formula C12H16ClNO and a molecular weight of 230.75 g/mol. Its IUPAC name is 1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

Compound Name1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
PubChem CID169443718
Molecular FormulaC12H16ClNO
Molecular Weight230.75 g/mol
Exact Mass230.12
IUPAC Name1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.[2H]C1([2H])NCC2(c3cccc(OC)c3)C([2H])([2H])C12[2H]
InChIInChI=1S/C12H15NO.ClH/c1-14-11-4-2-3-9(5-11)12-6-10(12)7-13-8-12;/h2-5,10,13H,6-8H2,1H3;1H/i6D2,7D2,10D;
InChIKeyPSYNSXFREHGANL-VZOIQLPASA-N
XLogP1.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.75
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3-methoxyphenyl)adamantane
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1-(3-methoxyphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
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1-(6-methoxynaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane;hydrochloride
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calcium;1,3-dimethoxybenzene;hydride
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Frequently Asked Questions

What is the IUPAC name of 1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The IUPAC name of 1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 169443718) is 1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride.
What is the SMILES notation for 1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The canonical SMILES for 1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride is Cl.[2H]C1([2H])NCC2(c3cccc(OC)c3)C([2H])([2H])C12[2H].
What is the InChIKey of 1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The InChIKey is PSYNSXFREHGANL-VZOIQLPASA-N. The full InChI is InChI=1S/C12H15NO.ClH/c1-14-11-4-2-3-9(5-11)12-6-10(12)7-13-8-12;/h2-5,10,13H,6-8H2,1H3;1H/i6D2,7D2,10D;.
What are the key properties of 1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 230.75 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,6,6-pentadeuterio-5-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 169443718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).