4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene

C14H21BrO2 — CID 55148976

IUPAC4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene
SMILESCOc1ccc(CC(Br)CC(C)C)cc1OC
InChIInChI=1S/C14H21BrO2/c1-10(2)7-12(15)8-11-5-6-13(16-3)14(9-11)17-4/h5-6,9-10,12H,7-8H2,1-4H3
InChIKeyVPKHNIVIAVZWTA-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.06
Rot. Bonds6

About 4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene

4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene (PubChem CID 55148976) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene
PubChem CID55148976
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene
SMILESCOc1ccc(CC(Br)CC(C)C)cc1OC
InChIInChI=1S/C14H21BrO2/c1-10(2)7-12(15)8-11-5-6-13(16-3)14(9-11)17-4/h5-6,9-10,12H,7-8H2,1-4H3
InChIKeyVPKHNIVIAVZWTA-UHFFFAOYSA-N
XLogP4.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.06
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

4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene
CID 166440390
4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene
CID 63834565
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
4-(2-bromo-4-methylpentyl)-1,2-dimethylbenzene
CID 63543426
3-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 64665230
1-(3,4-dimethoxyphenyl)-4-methyl-N-propylpentan-2-amine
CID 60865170
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene
CID 64666940
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-ol
CID 63018781
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
1,2-dimethoxy-4-[2-(2-methoxyphenoxy)propyl]benzene
CID 57481807

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene?
The IUPAC name of 4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene (CID 55148976) is 4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene.
What is the SMILES notation for 4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene?
The canonical SMILES for 4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene is COc1ccc(CC(Br)CC(C)C)cc1OC.
What is the InChIKey of 4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene?
The InChIKey is VPKHNIVIAVZWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-10(2)7-12(15)8-11-5-6-13(16-3)14(9-11)17-4/h5-6,9-10,12H,7-8H2,1-4H3.
What are the key properties of 4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene?
4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene has a molecular weight of 301.22 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene is sourced from PubChem (CID 55148976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).