4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane

C18H27N — CID 169046558

IUPAC4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])N(c2ccccc2C)CC2(CCCCC2)C1([2H])[2H]
InChIInChI=1S/C18H27N/c1-15-9-5-6-10-16(15)19-14-18(13-17(19,2)3)11-7-4-8-12-18/h5-6,9-10H,4,7-8,11-14H2,1-3H3/i2D3,3D3,13D2
InChIKeyYFLQETWTYQBLMG-YPQATDKNSA-N
MW265.47 g/mol
LogP4.93
Rot. Bonds3

About 4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane

4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane (PubChem CID 169046558) has the molecular formula C18H27N and a molecular weight of 265.47 g/mol. Its IUPAC name is 4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane
PubChem CID169046558
Molecular FormulaC18H27N
Molecular Weight265.47 g/mol
Exact Mass265.26
IUPAC Name4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])N(c2ccccc2C)CC2(CCCCC2)C1([2H])[2H]
InChIInChI=1S/C18H27N/c1-15-9-5-6-10-16(15)19-14-18(13-17(19,2)3)11-7-4-8-12-18/h5-6,9-10H,4,7-8,11-14H2,1-3H3/i2D3,3D3,13D2
InChIKeyYFLQETWTYQBLMG-YPQATDKNSA-N
XLogP4.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

8-[3,3-dideuterio-2,2-dimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;4,4-dideuterio-3,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;3,3-dideuterio-2,2-dimethyl-1-(3-methyldibenzofuran-4-yl)-4,4-bis(trideuteriomethyl)pyrrolidine;ethane;3-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-indole;3-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-pyrrolo[2,3-b]pyridine
CID 158635417
2',2'-dimethyl-1'-(2-methylphenyl)spiro[cyclohexane-1,3'-indole]
CID 152894760
6,6-dimethyl-1-(2-methylphenyl)piperidin-3-one
CID 117020918
1-(2-methylphenyl)azetidine;hydrochloride
CID 176582976
2-(2-methoxy-3-phenylphenyl)-3,3-dimethyl-2-azaspiro[4.5]decane
CID 170182345
8-(2-methylphenyl)-1-oxa-8-azaspiro[4.5]decane
CID 142088748
1-[2-(2-azaspiro[3.6]decan-2-yl)phenyl]ethanol
CID 104549307
7-methylspiro[2,11-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,12,14-pentaene-9,1'-cyclopentane]
CID 46221645
8-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione
CID 11474152
2-(2-azaspiro[3.6]decan-2-yl)aniline
CID 79678213
2,2-dimethyl-1-(2-methylphenyl)piperidin-4-amine
CID 117020100
3-(aminomethyl)-1-(2-methylphenyl)piperidin-3-ol
CID 115032266

Frequently Asked Questions

What is the IUPAC name of 4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane?
The IUPAC name of 4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane (CID 169046558) is 4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane.
What is the SMILES notation for 4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane?
The canonical SMILES for 4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])N(c2ccccc2C)CC2(CCCCC2)C1([2H])[2H].
What is the InChIKey of 4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane?
The InChIKey is YFLQETWTYQBLMG-YPQATDKNSA-N. The full InChI is InChI=1S/C18H27N/c1-15-9-5-6-10-16(15)19-14-18(13-17(19,2)3)11-7-4-8-12-18/h5-6,9-10H,4,7-8,11-14H2,1-3H3/i2D3,3D3,13D2.
What are the key properties of 4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane?
4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane has a molecular weight of 265.47 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dideuterio-2-(2-methylphenyl)-3,3-bis(trideuteriomethyl)-2-azaspiro[4.5]decane is sourced from PubChem (CID 169046558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).