2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene

C21H28O2 — CID 134977558

IUPAC2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene
SMILESCOc1ccc([C@H](c2ccccc2)[C@@H](C)C(C)(C)C)c(OC)c1
InChIInChI=1S/C21H28O2/c1-15(21(2,3)4)20(16-10-8-7-9-11-16)18-13-12-17(22-5)14-19(18)23-6/h7-15,20H,1-6H3/t15-,20+/m1/s1
InChIKeyZZGGNUOOMDCOHT-QRWLVFNGSA-N
MW312.45 g/mol
LogP5.52
Rot. Bonds5

About 2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene

2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene (PubChem CID 134977558) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene.

Molecular Properties

Compound Name2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene
PubChem CID134977558
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene
SMILESCOc1ccc([C@H](c2ccccc2)[C@@H](C)C(C)(C)C)c(OC)c1
InChIInChI=1S/C21H28O2/c1-15(21(2,3)4)20(16-10-8-7-9-11-16)18-13-12-17(22-5)14-19(18)23-6/h7-15,20H,1-6H3/t15-,20+/m1/s1
InChIKeyZZGGNUOOMDCOHT-QRWLVFNGSA-N
XLogP5.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[1-(2,4-dimethoxyphenyl)ethyl]-1-phenylethanamine
CID 81350448
1-(2,4-dimethoxyphenyl)ethanethiol
CID 43124104
1-(2,4-dimethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82720480
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
[1-(2,4-dimethoxyphenyl)-2,2-dimethylpropyl]hydrazine
CID 105203197
1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene
CID 79298002
1-(2,4-dimethoxyphenyl)-2-methoxy-3,3-dimethylbutan-1-amine
CID 116724315
2,4-dimethoxy-N-(1-phenylethyl)aniline
CID 11586940
1-(2,4-dimethoxyphenyl)-2-methoxy-3,3-dimethylbutan-1-ol
CID 116713087
(1S)-1-(2,4-dimethoxyphenyl)-N-methylethanamine
CID 15255377
2-[chloro(phenyl)methyl]-1,4-dimethoxybenzene
CID 61083516
(4-methoxy-2-methylphenyl)-phenylmethanol
CID 61101114

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene?
The IUPAC name of 2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene (CID 134977558) is 2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene.
What is the SMILES notation for 2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene?
The canonical SMILES for 2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene is COc1ccc([C@H](c2ccccc2)[C@@H](C)C(C)(C)C)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene?
The InChIKey is ZZGGNUOOMDCOHT-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H28O2/c1-15(21(2,3)4)20(16-10-8-7-9-11-16)18-13-12-17(22-5)14-19(18)23-6/h7-15,20H,1-6H3/t15-,20+/m1/s1.
What are the key properties of 2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene?
2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene has a molecular weight of 312.45 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene is sourced from PubChem (CID 134977558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).