1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene

C13H18BrClO — CID 65326063

IUPAC1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene
SMILESCOc1ccc(Br)c(CC(C)CC(C)Cl)c1
InChIInChI=1S/C13H18BrClO/c1-9(6-10(2)15)7-11-8-12(16-3)4-5-13(11)14/h4-5,8-10H,6-7H2,1-3H3
InChIKeyBHNIVSFCFJUVGC-UHFFFAOYSA-N
MW305.64 g/mol
LogP4.65
Rot. Bonds5

About 1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene

1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene (PubChem CID 65326063) has the molecular formula C13H18BrClO and a molecular weight of 305.64 g/mol. Its IUPAC name is 1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene
PubChem CID65326063
Molecular FormulaC13H18BrClO
Molecular Weight305.64 g/mol
Exact Mass304.02
IUPAC Name1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene
SMILESCOc1ccc(Br)c(CC(C)CC(C)Cl)c1
InChIInChI=1S/C13H18BrClO/c1-9(6-10(2)15)7-11-8-12(16-3)4-5-13(11)14/h4-5,8-10H,6-7H2,1-3H3
InChIKeyBHNIVSFCFJUVGC-UHFFFAOYSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene
CID 65326952
2-bromo-1-[5-(2-bromo-4-methoxyphenyl)-2,4-dimethylpentyl]-4-methoxybenzene
CID 21039854
4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine
CID 81013376
1-(2-bromo-5-methoxyphenyl)-4-methoxypentan-2-ol
CID 113391274
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-ol
CID 65328089
3-(2-bromo-5-methoxyphenyl)-N-(2-methoxyethyl)-2-methylpropan-1-amine
CID 65327170
1-(2-bromo-5-methoxyphenyl)-N,4-dimethylhexan-2-amine
CID 115862236
1-(2-bromo-5-methoxyphenyl)-N-ethylpropan-2-amine
CID 65325217
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene
CID 83139272
2-(2-bromo-5-methoxyphenyl)-1-(2,6-dichlorophenyl)ethanamine
CID 115862161
1-(2-bromo-5-methoxyphenyl)-4-methoxy-3-methylbutan-2-ol
CID 116502554

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene?
The IUPAC name of 1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene (CID 65326063) is 1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene.
What is the SMILES notation for 1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene?
The canonical SMILES for 1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene is COc1ccc(Br)c(CC(C)CC(C)Cl)c1.
What is the InChIKey of 1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene?
The InChIKey is BHNIVSFCFJUVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO/c1-9(6-10(2)15)7-11-8-12(16-3)4-5-13(11)14/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene?
1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene has a molecular weight of 305.64 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene is sourced from PubChem (CID 65326063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).