4-(3-bromohexyl)-1,2-dimethoxybenzene

C14H21BrO2 — CID 64506935

IUPAC4-(3-bromohexyl)-1,2-dimethoxybenzene
SMILESCCCC(Br)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H21BrO2/c1-4-5-12(15)8-6-11-7-9-13(16-2)14(10-11)17-3/h7,9-10,12H,4-6,8H2,1-3H3
InChIKeyYCTFGJYWJAZUME-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.20
Rot. Bonds7

About 4-(3-bromohexyl)-1,2-dimethoxybenzene

4-(3-bromohexyl)-1,2-dimethoxybenzene (PubChem CID 64506935) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 4-(3-bromohexyl)-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-(3-bromohexyl)-1,2-dimethoxybenzene
PubChem CID64506935
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name4-(3-bromohexyl)-1,2-dimethoxybenzene
SMILESCCCC(Br)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H21BrO2/c1-4-5-12(15)8-6-11-7-9-13(16-2)14(10-11)17-3/h7,9-10,12H,4-6,8H2,1-3H3
InChIKeyYCTFGJYWJAZUME-UHFFFAOYSA-N
XLogP4.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-bromohexyl)-1,2-dimethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-chlorohexyl)-1,2-dimethoxybenzene
CID 64513550
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
4-(3,3-diethoxypropyl)-1,2-dimethoxybenzene
CID 16637893
1-(3,4-dimethoxyphenyl)hexane-3,4-diol
CID 83928894
1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-3-amine
CID 64503243
4-(3,4-dimethoxyphenyl)-1-methoxybutan-2-ol
CID 79422604
1-(3,4-dimethoxyphenyl)-3-propylhexan-2-amine
CID 82987406
4-(3-azidobutyl)-1,2-dimethoxybenzene
CID 10561738
1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol
CID 83926163
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methylamino)pentanamide;methanol
CID 142207459
4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene
CID 55148976
4-(3,3-dimethylhexyl)-1,2-dimethoxybenzene
CID 134479395

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromohexyl)-1,2-dimethoxybenzene?
The IUPAC name of 4-(3-bromohexyl)-1,2-dimethoxybenzene (CID 64506935) is 4-(3-bromohexyl)-1,2-dimethoxybenzene.
What is the SMILES notation for 4-(3-bromohexyl)-1,2-dimethoxybenzene?
The canonical SMILES for 4-(3-bromohexyl)-1,2-dimethoxybenzene is CCCC(Br)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 4-(3-bromohexyl)-1,2-dimethoxybenzene?
The InChIKey is YCTFGJYWJAZUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-4-5-12(15)8-6-11-7-9-13(16-2)14(10-11)17-3/h7,9-10,12H,4-6,8H2,1-3H3.
What are the key properties of 4-(3-bromohexyl)-1,2-dimethoxybenzene?
4-(3-bromohexyl)-1,2-dimethoxybenzene has a molecular weight of 301.22 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromohexyl)-1,2-dimethoxybenzene is sourced from PubChem (CID 64506935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).