4-(bromomethyl)-2-hexoxy-1-methoxybenzene

C14H21BrO2 — CID 43141756

IUPAC4-(bromomethyl)-2-hexoxy-1-methoxybenzene
SMILESCCCCCCOc1cc(CBr)ccc1OC
InChIInChI=1S/C14H21BrO2/c1-3-4-5-6-9-17-14-10-12(11-15)7-8-13(14)16-2/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyZFPURHWUAMIJQL-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.55
Rot. Bonds8

About 4-(bromomethyl)-2-hexoxy-1-methoxybenzene

4-(bromomethyl)-2-hexoxy-1-methoxybenzene (PubChem CID 43141756) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 4-(bromomethyl)-2-hexoxy-1-methoxybenzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-hexoxy-1-methoxybenzene
PubChem CID43141756
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name4-(bromomethyl)-2-hexoxy-1-methoxybenzene
SMILESCCCCCCOc1cc(CBr)ccc1OC
InChIInChI=1S/C14H21BrO2/c1-3-4-5-6-9-17-14-10-12(11-15)7-8-13(14)16-2/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyZFPURHWUAMIJQL-UHFFFAOYSA-N
XLogP4.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-(bromomethyl)-1-butoxy-2-methoxybenzene
CID 43141728
(3-heptoxy-4-methoxyphenyl)methanamine
CID 43129051
(3-hexoxy-4-methoxyphenyl)methanol
CID 29006684
2-(4-methoxy-3-octoxyphenyl)ethanamine
CID 60905213
(4-methoxy-3-pentoxyphenyl)methanamine;hydrochloride
CID 19871589
5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966373
2-(4-methoxy-3-pentoxyphenyl)ethanamine
CID 11096640
1-(4-methoxy-3-pentoxyphenyl)propan-2-amine
CID 54929182
5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
CID 43324495
5-(bromomethyl)-1-chloro-3-methoxy-2-octoxybenzene
CID 43324494
4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene
CID 54914887
1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene
CID 175140617

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-hexoxy-1-methoxybenzene?
The IUPAC name of 4-(bromomethyl)-2-hexoxy-1-methoxybenzene (CID 43141756) is 4-(bromomethyl)-2-hexoxy-1-methoxybenzene.
What is the SMILES notation for 4-(bromomethyl)-2-hexoxy-1-methoxybenzene?
The canonical SMILES for 4-(bromomethyl)-2-hexoxy-1-methoxybenzene is CCCCCCOc1cc(CBr)ccc1OC.
What is the InChIKey of 4-(bromomethyl)-2-hexoxy-1-methoxybenzene?
The InChIKey is ZFPURHWUAMIJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-3-4-5-6-9-17-14-10-12(11-15)7-8-13(14)16-2/h7-8,10H,3-6,9,11H2,1-2H3.
What are the key properties of 4-(bromomethyl)-2-hexoxy-1-methoxybenzene?
4-(bromomethyl)-2-hexoxy-1-methoxybenzene has a molecular weight of 301.22 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-hexoxy-1-methoxybenzene is sourced from PubChem (CID 43141756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).