[(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene

C17H20O — CID 136901487

IUPAC[(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene
SMILES[2H][C@@H](c1ccccc1)[C@@H](COC)Cc1ccccc1
InChIInChI=1S/C17H20O/c1-18-14-17(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3/i12D/t12-,17+/m0/s1
InChIKeyUKVIZVCGMKDZBK-GRNSFKHZSA-N
MW241.35 g/mol
LogP3.73
Rot. Bonds6

About [(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene

[(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene (PubChem CID 136901487) has the molecular formula C17H20O and a molecular weight of 241.35 g/mol. Its IUPAC name is [(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene.

Molecular Properties

Compound Name[(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene
PubChem CID136901487
Molecular FormulaC17H20O
Molecular Weight241.35 g/mol
Exact Mass241.16
IUPAC Name[(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene
SMILES[2H][C@@H](c1ccccc1)[C@@H](COC)Cc1ccccc1
InChIInChI=1S/C17H20O/c1-18-14-17(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3/i12D/t12-,17+/m0/s1
InChIKeyUKVIZVCGMKDZBK-GRNSFKHZSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-benzyl-N-ethyl-3-methoxypropan-1-amine
CID 103984212
[4-methoxy-2-(2-methoxyethyl)butyl]benzene
CID 175035100
[(2R)-1-deuterio-2-(methoxymethyl)-3,3-dimethylbutyl]benzene
CID 100952934
[(2R)-2-(methoxymethyl)-3-methylbutyl]benzene
CID 58977165
[2-(chloromethyl)-4-methoxybutyl]benzene
CID 66034058
2-benzyl-4-methoxy-N-(2-methylpropyl)butan-1-amine
CID 62530667
4-methoxy-3-methyl-1-phenylbutan-2-amine
CID 115625025
2-benzyl-N-(2-methoxyethyl)-4-methylpentan-1-amine
CID 62725640
[2-(bromomethyl)-6-methoxyhexyl]benzene
CID 104650695
2-benzyl-6-methoxyhexan-1-amine
CID 104649139
[(2S)-4-methoxy-2-methylbutyl]benzene
CID 70313401
2-benzyl-6-methoxy-N-(2-methoxyethyl)hexan-1-amine
CID 104649362

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene?
The IUPAC name of [(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene (CID 136901487) is [(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene.
What is the SMILES notation for [(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene?
The canonical SMILES for [(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene is [2H][C@@H](c1ccccc1)[C@@H](COC)Cc1ccccc1.
What is the InChIKey of [(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene?
The InChIKey is UKVIZVCGMKDZBK-GRNSFKHZSA-N. The full InChI is InChI=1S/C17H20O/c1-18-14-17(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3/i12D/t12-,17+/m0/s1.
What are the key properties of [(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene?
[(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene has a molecular weight of 241.35 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene is sourced from PubChem (CID 136901487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).