2-(5-bromopentyl)-1,3,5-trimethoxybenzene

C14H21BrO3 — CID 56956628

IUPAC2-(5-bromopentyl)-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(CCCCCBr)c(OC)c1
InChIInChI=1S/C14H21BrO3/c1-16-11-9-13(17-2)12(14(10-11)18-3)7-5-4-6-8-15/h9-10H,4-8H2,1-3H3
InChIKeyRKJAPLOZWZLODQ-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.82
Rot. Bonds8

About 2-(5-bromopentyl)-1,3,5-trimethoxybenzene

2-(5-bromopentyl)-1,3,5-trimethoxybenzene (PubChem CID 56956628) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2-(5-bromopentyl)-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-(5-bromopentyl)-1,3,5-trimethoxybenzene
PubChem CID56956628
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name2-(5-bromopentyl)-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(CCCCCBr)c(OC)c1
InChIInChI=1S/C14H21BrO3/c1-16-11-9-13(17-2)12(14(10-11)18-3)7-5-4-6-8-15/h9-10H,4-8H2,1-3H3
InChIKeyRKJAPLOZWZLODQ-UHFFFAOYSA-N
XLogP3.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-methyl-5-(2,4,6-trimethoxyphenyl)pentan-1-amine
CID 65300910
4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene
CID 156502087
5-(10-bromodecyl)-1,2,3-trimethoxybenzene
CID 156501832
1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene
CID 18921839
2-(iodomethyl)-1,3,5-trimethoxybenzene
CID 10946751
3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]propan-1-ol
CID 170887561
3-(2-chloro-4,6-dimethoxyphenyl)propan-1-amine
CID 117331589
1-(5-bromopentyl)-2-methoxybenzene
CID 18786551
N'-[2-(2,4,6-trimethoxyphenyl)ethyl]propane-1,3-diamine
CID 115197367
1-(3-bromopropoxy)-3,5-dimethoxybenzene
CID 12959383
1-(3-bromopropoxy)-2,4-dimethoxybenzene
CID 119089808
N-ethyl-N-methyl-2-(2,4,6-trimethoxyphenyl)ethanamine
CID 115259613

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopentyl)-1,3,5-trimethoxybenzene?
The IUPAC name of 2-(5-bromopentyl)-1,3,5-trimethoxybenzene (CID 56956628) is 2-(5-bromopentyl)-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-(5-bromopentyl)-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-(5-bromopentyl)-1,3,5-trimethoxybenzene is COc1cc(OC)c(CCCCCBr)c(OC)c1.
What is the InChIKey of 2-(5-bromopentyl)-1,3,5-trimethoxybenzene?
The InChIKey is RKJAPLOZWZLODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-16-11-9-13(17-2)12(14(10-11)18-3)7-5-4-6-8-15/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-(5-bromopentyl)-1,3,5-trimethoxybenzene?
2-(5-bromopentyl)-1,3,5-trimethoxybenzene has a molecular weight of 317.22 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopentyl)-1,3,5-trimethoxybenzene is sourced from PubChem (CID 56956628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).