1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene

C13H18BrClO — CID 116500349

IUPAC1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene
SMILESCOCCC(C)C(CBr)c1cccc(Cl)c1
InChIInChI=1S/C13H18BrClO/c1-10(6-7-16-2)13(9-14)11-4-3-5-12(15)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3
InChIKeyXSBRNMSCMGWGDG-UHFFFAOYSA-N
MW305.64 g/mol
LogP4.49
Rot. Bonds6

About 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene

1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene (PubChem CID 116500349) has the molecular formula C13H18BrClO and a molecular weight of 305.64 g/mol. Its IUPAC name is 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene.

Molecular Properties

Compound Name1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene
PubChem CID116500349
Molecular FormulaC13H18BrClO
Molecular Weight305.64 g/mol
Exact Mass304.02
IUPAC Name1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene
SMILESCOCCC(C)C(CBr)c1cccc(Cl)c1
InChIInChI=1S/C13H18BrClO/c1-10(6-7-16-2)13(9-14)11-4-3-5-12(15)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3
InChIKeyXSBRNMSCMGWGDG-UHFFFAOYSA-N
XLogP4.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 54.49
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-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene
CID 116500337
1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene
CID 116500336
1-amino-2-(3-chlorophenyl)-5-methoxypentan-3-ol
CID 65186234
2-(3-chlorophenyl)-4-methoxybutan-1-amine
CID 79443641
1-chloro-3-(1-methoxypropan-2-yl)benzene
CID 170008686
1-[2-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-chlorobenzene
CID 104565572
1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene
CID 103405049
1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene
CID 79430327
(1R)-1-(3-chlorophenyl)-2-methoxyethanethiol
CID 144850703
1-chloro-3-(1,2,3-tribromopropyl)benzene
CID 151882586
1-[(3S)-1-methoxy-4-methylpentan-3-yl]-3-methylbenzene
CID 155032957
1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene
CID 62112370

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene?
The IUPAC name of 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene (CID 116500349) is 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene.
What is the SMILES notation for 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene?
The canonical SMILES for 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene is COCCC(C)C(CBr)c1cccc(Cl)c1.
What is the InChIKey of 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene?
The InChIKey is XSBRNMSCMGWGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO/c1-10(6-7-16-2)13(9-14)11-4-3-5-12(15)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3.
What are the key properties of 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene?
1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene has a molecular weight of 305.64 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene is sourced from PubChem (CID 116500349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).