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

C18H21Br — CID 79418694

IUPAC1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(CC(CBr)c2ccccc2C)c1
InChIInChI=1S/C18H21Br/c1-13-8-14(2)10-16(9-13)11-17(12-19)18-7-5-4-6-15(18)3/h4-10,17H,11-12H2,1-3H3
InChIKeyHQAZYDHVZXQBMU-UHFFFAOYSA-N
MW317.27 g/mol
LogP5.33
Rot. Bonds4

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

1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene (PubChem CID 79418694) has the molecular formula C18H21Br and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene
PubChem CID79418694
Molecular FormulaC18H21Br
Molecular Weight317.27 g/mol
Exact Mass316.08
IUPAC Name1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(CC(CBr)c2ccccc2C)c1
InChIInChI=1S/C18H21Br/c1-13-8-14(2)10-16(9-13)11-17(12-19)18-7-5-4-6-15(18)3/h4-10,17H,11-12H2,1-3H3
InChIKeyHQAZYDHVZXQBMU-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.27
LogP ≤ 55.33
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-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene
CID 79418449
1-[3-bromo-2-(4-bromophenyl)propyl]-3,5-dimethylbenzene
CID 79434998
1-[3-bromo-2-(3-bromophenyl)propyl]-3,5-dimethylbenzene
CID 79430352
1-(1-bromo-5-methylhexan-2-yl)-2-methylbenzene
CID 79418529
4-bromo-2-[3-bromo-2-(2-methylphenyl)propyl]-1-methoxybenzene
CID 79419172
4-[3-bromo-2-(2-methylphenyl)propyl]-2-methyl-1,3-thiazole
CID 79418691
1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene
CID 102940983
1-[3-chloro-2-(2-methylphenyl)propyl]-3,5-difluorobenzene
CID 105410967
5-[3-bromo-2-(2-methylphenyl)propyl]-1,3-diethylpyrazole
CID 79418365
4-[3-bromo-2-(2-methylphenyl)propyl]-1-methyltriazole
CID 107058173
1-(1-bromooctan-2-yl)-2-methylbenzene
CID 79419011
1-[1-(3,5-dimethylphenyl)butan-2-yl]-3,5-dimethylbenzene
CID 175315928

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene (CID 79418694) is 1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene is Cc1cc(C)cc(CC(CBr)c2ccccc2C)c1.
What is the InChIKey of 1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene?
The InChIKey is HQAZYDHVZXQBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br/c1-13-8-14(2)10-16(9-13)11-17(12-19)18-7-5-4-6-15(18)3/h4-10,17H,11-12H2,1-3H3.
What are the key properties of 1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene?
1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene has a molecular weight of 317.27 g/mol, XLogP of 5.33, 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-(2-methylphenyl)propyl]-3,5-dimethylbenzene is sourced from PubChem (CID 79418694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).