1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene

C11H16O — CID 102007298

IUPAC1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene
SMILES[2H][C@H](C)[C@H](C)c1ccccc1OC
InChIInChI=1S/C11H16O/c1-4-9(2)10-7-5-6-8-11(10)12-3/h5-9H,4H2,1-3H3/t9-/m0/s1/i4D/t4-,9+/m1
InChIKeyXGEOZYQKQHPUFZ-BTSVJFACSA-N
MW165.25 g/mol
LogP3.21
Rot. Bonds3

About 1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene

1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene (PubChem CID 102007298) has the molecular formula C11H16O and a molecular weight of 165.25 g/mol. Its IUPAC name is 1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene
PubChem CID102007298
Molecular FormulaC11H16O
Molecular Weight165.25 g/mol
Exact Mass165.13
IUPAC Name1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene
SMILES[2H][C@H](C)[C@H](C)c1ccccc1OC
InChIInChI=1S/C11H16O/c1-4-9(2)10-7-5-6-8-11(10)12-3/h5-9H,4H2,1-3H3/t9-/m0/s1/i4D/t4-,9+/m1
InChIKeyXGEOZYQKQHPUFZ-BTSVJFACSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.25
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 83929027
1-(1-ethoxyethyl)-2-methoxybenzene
CID 141024824
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CID 83929072
ethane;1-methoxy-2-propan-2-ylbenzene
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ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
(1R)-N-ethyl-1-(2-methoxyphenyl)-N-methylethanamine
CID 118327627
[(1S)-1-(2-methoxyphenyl)ethyl]phosphane
CID 130462203
(1S)-1-(2-methoxyphenyl)ethanethiol
CID 28974918
O-(2-pentan-2-ylphenyl)hydroxylamine
CID 173492752
1-ethyl-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene
CID 172620672
propan-2-yl 3-(2-methoxyphenyl)butanoate
CID 10609854
(1R)-1-(2-methoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]ethanamine
CID 11346678

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene?
The IUPAC name of 1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene (CID 102007298) is 1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene.
What is the SMILES notation for 1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene?
The canonical SMILES for 1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene is [2H][C@H](C)[C@H](C)c1ccccc1OC.
What is the InChIKey of 1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene?
The InChIKey is XGEOZYQKQHPUFZ-BTSVJFACSA-N. The full InChI is InChI=1S/C11H16O/c1-4-9(2)10-7-5-6-8-11(10)12-3/h5-9H,4H2,1-3H3/t9-/m0/s1/i4D/t4-,9+/m1.
What are the key properties of 1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene?
1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene has a molecular weight of 165.25 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene is sourced from PubChem (CID 102007298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).