5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene

C13H18BrClO — CID 112621234

IUPAC5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
SMILESCCCCCOc1c(C)cc(Br)cc1CCl
InChIInChI=1S/C13H18BrClO/c1-3-4-5-6-16-13-10(2)7-12(14)8-11(13)9-15/h7-8H,3-6,9H2,1-2H3
InChIKeyCPGFAAZTEXVHRL-UHFFFAOYSA-N
MW305.64 g/mol
LogP5.07
Rot. Bonds6

About 5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene

5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene (PubChem CID 112621234) has the molecular formula C13H18BrClO and a molecular weight of 305.64 g/mol. Its IUPAC name is 5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene.

Molecular Properties

Compound Name5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
PubChem CID112621234
Molecular FormulaC13H18BrClO
Molecular Weight305.64 g/mol
Exact Mass304.02
IUPAC Name5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
SMILESCCCCCOc1c(C)cc(Br)cc1CCl
InChIInChI=1S/C13H18BrClO/c1-3-4-5-6-16-13-10(2)7-12(14)8-11(13)9-15/h7-8H,3-6,9H2,1-2H3
InChIKeyCPGFAAZTEXVHRL-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.64
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
CID 112621183
(5-bromo-2-hexoxy-3-methylphenyl)methanamine
CID 112619692
5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene
CID 112621220
1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
CID 115960948
2-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515
5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene
CID 112621295
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol
CID 112621049
2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine
CID 112621647
(5-bromo-3-methyl-2-propoxyphenyl)methanol
CID 112621128
5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
CID 63495664

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene?
The IUPAC name of 5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene (CID 112621234) is 5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene.
What is the SMILES notation for 5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene?
The canonical SMILES for 5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene is CCCCCOc1c(C)cc(Br)cc1CCl.
What is the InChIKey of 5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene?
The InChIKey is CPGFAAZTEXVHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO/c1-3-4-5-6-16-13-10(2)7-12(14)8-11(13)9-15/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene?
5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene has a molecular weight of 305.64 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene is sourced from PubChem (CID 112621234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).