4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene

C18H20Br2 — CID 66041895

IUPAC4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene
SMILESCc1ccc(CC(CBr)Cc2ccc(Br)cc2)cc1C
InChIInChI=1S/C18H20Br2/c1-13-3-4-16(9-14(13)2)11-17(12-19)10-15-5-7-18(20)8-6-15/h3-9,17H,10-12H2,1-2H3
InChIKeyGNAOETFZKUIPHB-UHFFFAOYSA-N
MW396.17 g/mol
LogP5.86
Rot. Bonds5

About 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene

4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene (PubChem CID 66041895) has the molecular formula C18H20Br2 and a molecular weight of 396.17 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene
PubChem CID66041895
Molecular FormulaC18H20Br2
Molecular Weight396.17 g/mol
Exact Mass393.99
IUPAC Name4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene
SMILESCc1ccc(CC(CBr)Cc2ccc(Br)cc2)cc1C
InChIInChI=1S/C18H20Br2/c1-13-3-4-16(9-14(13)2)11-17(12-19)10-15-5-7-18(20)8-6-15/h3-9,17H,10-12H2,1-2H3
InChIKeyGNAOETFZKUIPHB-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.17
LogP ≤ 55.86
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

2-[(4-bromophenyl)methyl]-3-(3,4-dimethylphenyl)-N-methylpropan-1-amine
CID 63521178
4-(2-ethylbutyl)-1,2-dimethylbenzene
CID 91377891
4-[3-bromo-2-(bromomethyl)propyl]-1-chloro-2-methylbenzene
CID 165483203
4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene
CID 63542384
4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene
CID 63542558
1-bromo-4-[2-(bromomethyl)hexyl]benzene
CID 66040689
1-(4-bromophenyl)-2-(3,4-dimethylphenyl)-N-ethylethanamine
CID 63411934
1-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66041072
1-bromo-4-[2-(bromomethyl)decyl]benzene
CID 66042495
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
4-(2-bromobutyl)-1,2-dimethylbenzene
CID 63542735
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 66041066

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene (CID 66041895) is 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene is Cc1ccc(CC(CBr)Cc2ccc(Br)cc2)cc1C.
What is the InChIKey of 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene?
The InChIKey is GNAOETFZKUIPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2/c1-13-3-4-16(9-14(13)2)11-17(12-19)10-15-5-7-18(20)8-6-15/h3-9,17H,10-12H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene?
4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene has a molecular weight of 396.17 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene is sourced from PubChem (CID 66041895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).