1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene

C15H24O — CID 176775292

IUPAC1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene
SMILES[2H]C([2H])(COc1cccc(CC(C)C)c1)C(C)C
InChIInChI=1S/C15H24O/c1-12(2)8-9-16-15-7-5-6-14(11-15)10-13(3)4/h5-7,11-13H,8-10H2,1-4H3/i8D2
InChIKeyKNIANIGVIJGGPS-MGVXTIMCSA-N
MW222.37 g/mol
LogP4.31
Rot. Bonds6

About 1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene

1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene (PubChem CID 176775292) has the molecular formula C15H24O and a molecular weight of 222.37 g/mol. Its IUPAC name is 1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene
PubChem CID176775292
Molecular FormulaC15H24O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene
SMILES[2H]C([2H])(COc1cccc(CC(C)C)c1)C(C)C
InChIInChI=1S/C15H24O/c1-12(2)8-9-16-15-7-5-6-14(11-15)10-13(3)4/h5-7,11-13H,8-10H2,1-4H3/i8D2
InChIKeyKNIANIGVIJGGPS-MGVXTIMCSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-methoxyethoxy)-3-(2-methylpropyl)benzene
CID 58531244
4-[2-[3-(2-methylpropyl)phenoxy]ethyl]piperidine
CID 20751393
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
1-[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine
CID 112591169
1-[3-(2-methylpropoxy)phenyl]propan-2-amine
CID 60907864
1-(3-methylbutoxy)-3-(3-methylbutyl)benzene
CID 142307265
1-ethyl-3-(3-methylbutoxy)benzene
CID 64763822
(3-ethoxyphenyl)-[3-(2-methylpropyl)phenyl]methanol
CID 116542374
ethane;1-(3-methylbutoxy)-3-(3-methylbutyl)benzene
CID 142307264
1-(chloromethyl)-3-(3-methylbutoxy)benzene
CID 28530201
1-[3-(2-methylpropyl)phenyl]-3-phenoxypropan-1-ol
CID 116543492
1-[3-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
CID 64566554

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene?
The IUPAC name of 1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene (CID 176775292) is 1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene.
What is the SMILES notation for 1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene?
The canonical SMILES for 1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene is [2H]C([2H])(COc1cccc(CC(C)C)c1)C(C)C.
What is the InChIKey of 1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene?
The InChIKey is KNIANIGVIJGGPS-MGVXTIMCSA-N. The full InChI is InChI=1S/C15H24O/c1-12(2)8-9-16-15-7-5-6-14(11-15)10-13(3)4/h5-7,11-13H,8-10H2,1-4H3/i8D2.
What are the key properties of 1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene?
1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene has a molecular weight of 222.37 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dideuterio-3-methylbutoxy)-3-(2-methylpropyl)benzene is sourced from PubChem (CID 176775292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).