4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene

C18H21BrO2 — CID 63439211

IUPAC4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene
SMILESCOc1ccc(C(Br)Cc2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C18H21BrO2/c1-12-5-6-14(9-13(12)2)10-16(19)15-7-8-17(20-3)18(11-15)21-4/h5-9,11,16H,10H2,1-4H3
InChIKeyNMTAJBCWZPPRJD-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.00
Rot. Bonds5

About 4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene

4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene (PubChem CID 63439211) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene
PubChem CID63439211
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene
SMILESCOc1ccc(C(Br)Cc2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C18H21BrO2/c1-12-5-6-14(9-13(12)2)10-16(19)15-7-8-17(20-3)18(11-15)21-4/h5-9,11,16H,10H2,1-4H3
InChIKeyNMTAJBCWZPPRJD-UHFFFAOYSA-N
XLogP5.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-methoxybenzene
CID 63435707
4-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63543083
4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dimethylbenzene
CID 63437552
4-[2-bromo-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene
CID 115483070
1-(3-bromo-4-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanamine
CID 62553466
4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene
CID 107993381
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene
CID 63441842
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene
CID 63542728
1-(3-bromo-4-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-amine
CID 62899973
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethylphenyl)acetamide
CID 28632238
2-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-1-methoxybenzene
CID 63435247
4-(2-bromobutyl)-1,2-dimethylbenzene
CID 63542735

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene (CID 63439211) is 4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene is COc1ccc(C(Br)Cc2ccc(C)c(C)c2)cc1OC.
What is the InChIKey of 4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene?
The InChIKey is NMTAJBCWZPPRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-12-5-6-14(9-13(12)2)10-16(19)15-7-8-17(20-3)18(11-15)21-4/h5-9,11,16H,10H2,1-4H3.
What are the key properties of 4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene?
4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene has a molecular weight of 349.27 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene is sourced from PubChem (CID 63439211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).