1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene

C13H18BrCl — CID 66047818

IUPAC1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene
SMILESCCCC(C)(CBr)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18BrCl/c1-3-7-13(2,10-14)9-11-5-4-6-12(15)8-11/h4-6,8H,3,7,9-10H2,1-2H3
InChIKeyOFLOOCGJPBJDNN-UHFFFAOYSA-N
MW289.64 g/mol
LogP5.08
Rot. Bonds5

About 1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene

1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene (PubChem CID 66047818) has the molecular formula C13H18BrCl and a molecular weight of 289.64 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene
PubChem CID66047818
Molecular FormulaC13H18BrCl
Molecular Weight289.64 g/mol
Exact Mass288.03
IUPAC Name1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene
SMILESCCCC(C)(CBr)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18BrCl/c1-3-7-13(2,10-14)9-11-5-4-6-12(15)8-11/h4-6,8H,3,7,9-10H2,1-2H3
InChIKeyOFLOOCGJPBJDNN-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.64
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(2,2,2-tribromoethyl)benzene
CID 54491677
1-[2-(bromomethyl)-2-methylpentyl]-4-fluorobenzene
CID 66049999
1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene
CID 66048066
1-chloro-3-(2,2-dimethoxypropyl)benzene
CID 102600712
1-chloro-3-octylbenzene
CID 11458768
1-(3-chlorophenyl)-2,3-dimethylpentan-2-amine
CID 60919276
(2R)-2-(3-chlorophenyl)pentan-2-ol
CID 93299128
1-chloro-3-propylbenzene;formyl chloride
CID 174310499
4-(3-chlorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 81021801
4-(3-chlorophenyl)-2-fluoro-2-methylbutanoic acid
CID 84726327
butane;1,3-dichlorobenzene
CID 174455068
N-(4-bromo-2,2-dimethylbutyl)-2-(3-chlorophenyl)acetamide
CID 106143575

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene (CID 66047818) is 1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene is CCCC(C)(CBr)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene?
The InChIKey is OFLOOCGJPBJDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrCl/c1-3-7-13(2,10-14)9-11-5-4-6-12(15)8-11/h4-6,8H,3,7,9-10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene?
1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene has a molecular weight of 289.64 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene is sourced from PubChem (CID 66047818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).