1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene

C15H21BrCl2O — CID 65005747

IUPAC1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene
SMILESCCCC(CBr)(CCC)COc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H21BrCl2O/c1-3-5-15(10-16,6-4-2)11-19-14-8-12(17)7-13(18)9-14/h7-9H,3-6,10-11H2,1-2H3
InChIKeyQLMKTQWSLPILAG-UHFFFAOYSA-N
MW368.14 g/mol
LogP6.35
Rot. Bonds8

About 1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene

1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene (PubChem CID 65005747) has the molecular formula C15H21BrCl2O and a molecular weight of 368.14 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene
PubChem CID65005747
Molecular FormulaC15H21BrCl2O
Molecular Weight368.14 g/mol
Exact Mass366.02
IUPAC Name1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene
SMILESCCCC(CBr)(CCC)COc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H21BrCl2O/c1-3-5-15(10-16,6-4-2)11-19-14-8-12(17)7-13(18)9-14/h7-9H,3-6,10-11H2,1-2H3
InChIKeyQLMKTQWSLPILAG-UHFFFAOYSA-N
XLogP6.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.14
LogP ≤ 56.35
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-(2-Bromoethoxy)-3-chlorobenzene
CID 2507720
1-(3-Bromopropoxy)-3-chlorobenzene
CID 2734929
1-(Benzyloxy)-3,5-dichlorobenzene
CID 10988792
1-[(6-Bromohexyl)oxy]-4-chlorobenzene
CID 11449208
4-(1-Bromopropan-2-yloxy)-2-chloro-1-fluorobenzene
CID 13850003
4-[(2R)-1-bromopropan-2-yl]oxy-2-chloro-1-fluorobenzene
CID 13850004
4-(4-Bromobutoxy)-2-chloro-1-fluorobenzene
CID 19369445
4-(3-Bromopropoxy)-2-chloro-1-fluorobenzene
CID 63879329
1,3-Dichloro-5-[(3-fluoro-2-methylcyclopentyl)methoxy]benzene
CID 138485146
1,3-Dichloro-5-[(3-fluorocyclopentyl)methoxy]benzene
CID 138485152
1-[(2R)-1-bromo-4-fluorobutan-2-yl]oxy-3-chlorobenzene
CID 156211244
1-(1-Bromo-4-fluorobutan-2-yl)oxy-3-chlorobenzene
CID 156211245

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene (CID 65005747) is 1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene is CCCC(CBr)(CCC)COc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene?
The InChIKey is QLMKTQWSLPILAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrCl2O/c1-3-5-15(10-16,6-4-2)11-19-14-8-12(17)7-13(18)9-14/h7-9H,3-6,10-11H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene?
1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene has a molecular weight of 368.14 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene is sourced from PubChem (CID 65005747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).