1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene

C18H22 — CID 169026227

IUPAC1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene
SMILES[2H]C([2H])(c1ccc(-c2ccc(C)cc2)cc1)C(C)(C)C
InChIInChI=1S/C18H22/c1-14-5-9-16(10-6-14)17-11-7-15(8-12-17)13-18(2,3)4/h5-12H,13H2,1-4H3/i13D2
InChIKeyKTYANILIEIDPDB-KLTYLHELSA-N
MW240.39 g/mol
LogP5.25
Rot. Bonds2

About 1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene

1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene (PubChem CID 169026227) has the molecular formula C18H22 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene
PubChem CID169026227
Molecular FormulaC18H22
Molecular Weight240.39 g/mol
Exact Mass240.18
IUPAC Name1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene
SMILES[2H]C([2H])(c1ccc(-c2ccc(C)cc2)cc1)C(C)(C)C
InChIInChI=1S/C18H22/c1-14-5-9-16(10-6-14)17-11-7-15(8-12-17)13-18(2,3)4/h5-12H,13H2,1-4H3/i13D2
InChIKeyKTYANILIEIDPDB-KLTYLHELSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.39
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]pyrazole
CID 170539361
4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium
CID 164945043
1-(bromomethyl)-4-(4-methylphenyl)benzene;methane
CID 157394028
1-(4-methylphenyl)-N-[[4-(4-methylphenyl)phenyl]methyl]methanamine
CID 171059943
1-methyl-4-(4-propylphenyl)benzene
CID 157416879
1-methyl-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzene
CID 140875006
4-(2,2-dimethylpropyl)-2-methyl-1-(4-methylphenyl)benzene
CID 163976840
[4-[4-[[4-(4-methylphenyl)phenyl]methyl]phenyl]phenyl]methanol
CID 121329886
1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 12709980
1-(2,2-dimethylpropyl)-4-phenylbenzene
CID 23381564
1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene
CID 20677048
ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 145481867

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene?
The IUPAC name of 1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene (CID 169026227) is 1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene.
What is the SMILES notation for 1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene?
The canonical SMILES for 1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene is [2H]C([2H])(c1ccc(-c2ccc(C)cc2)cc1)C(C)(C)C.
What is the InChIKey of 1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene?
The InChIKey is KTYANILIEIDPDB-KLTYLHELSA-N. The full InChI is InChI=1S/C18H22/c1-14-5-9-16(10-6-14)17-11-7-15(8-12-17)13-18(2,3)4/h5-12H,13H2,1-4H3/i13D2.
What are the key properties of 1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene?
1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene has a molecular weight of 240.39 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene is sourced from PubChem (CID 169026227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).