1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene

C17H18Br2 — CID 79434998

IUPAC1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(CC(CBr)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H18Br2/c1-12-7-13(2)9-14(8-12)10-16(11-18)15-3-5-17(19)6-4-15/h3-9,16H,10-11H2,1-2H3
InChIKeyXVBHEWWIDKZRGF-UHFFFAOYSA-N
MW382.14 g/mol
LogP5.79
Rot. Bonds4

About 1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene

1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene (PubChem CID 79434998) has the molecular formula C17H18Br2 and a molecular weight of 382.14 g/mol. Its IUPAC name is 1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene
PubChem CID79434998
Molecular FormulaC17H18Br2
Molecular Weight382.14 g/mol
Exact Mass379.98
IUPAC Name1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(CC(CBr)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H18Br2/c1-12-7-13(2)9-14(8-12)10-16(11-18)15-3-5-17(19)6-4-15/h3-9,16H,10-11H2,1-2H3
InChIKeyXVBHEWWIDKZRGF-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.14
LogP ≤ 55.79
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-[3-bromo-2-(3-bromophenyl)propyl]-3,5-dimethylbenzene
CID 79430352
1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene
CID 79418694
4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene
CID 79434131
4-bromo-1-[3-bromo-2-(4-methylphenyl)propyl]-2-fluorobenzene
CID 79436533
2-(4-bromophenyl)-3-(4-methylphenyl)propan-1-amine
CID 79442413
1-[1-(3,5-dimethylphenyl)butan-2-yl]-3,5-dimethylbenzene
CID 175315928
1-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66041072
3-(3,5-dimethylphenyl)-N-methyl-2-phenylpropan-1-amine
CID 65430220
1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene
CID 79423568
1-bromo-4-[1-(4-bromophenyl)-3-chloropropan-2-yl]benzene
CID 79435566
1-[1-bromo-3-(4-fluorophenyl)propan-2-yl]-4-fluorobenzene
CID 79435525
2-(4-bromophenyl)-1-(3,5-dimethylphenyl)-N-methylethanamine
CID 63413113

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene (CID 79434998) is 1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene is Cc1cc(C)cc(CC(CBr)c2ccc(Br)cc2)c1.
What is the InChIKey of 1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene?
The InChIKey is XVBHEWWIDKZRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2/c1-12-7-13(2)9-14(8-12)10-16(11-18)15-3-5-17(19)6-4-15/h3-9,16H,10-11H2,1-2H3.
What are the key properties of 1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene?
1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene has a molecular weight of 382.14 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene is sourced from PubChem (CID 79434998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).