1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene

C19H23Br — CID 79423568

IUPAC1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene
SMILESCc1cccc(C(CBr)Cc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C19H23Br/c1-14(2)17-9-7-16(8-10-17)12-19(13-20)18-6-4-5-15(3)11-18/h4-11,14,19H,12-13H2,1-3H3
InChIKeyZKVNPVWNHAJSAV-UHFFFAOYSA-N
MW331.30 g/mol
LogP5.84
Rot. Bonds5

About 1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene

1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene (PubChem CID 79423568) has the molecular formula C19H23Br and a molecular weight of 331.30 g/mol. Its IUPAC name is 1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene
PubChem CID79423568
Molecular FormulaC19H23Br
Molecular Weight331.30 g/mol
Exact Mass330.10
IUPAC Name1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene
SMILESCc1cccc(C(CBr)Cc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C19H23Br/c1-14(2)17-9-7-16(8-10-17)12-19(13-20)18-6-4-5-15(3)11-18/h4-11,14,19H,12-13H2,1-3H3
InChIKeyZKVNPVWNHAJSAV-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.30
LogP ≤ 55.84
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-chlorophenyl)propyl]-4-propan-2-ylbenzene
CID 79432003
N-methyl-1-(3-methylphenyl)-2-(4-propan-2-ylphenyl)ethanamine
CID 63413558
ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
CID 158672688
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
1-[3-bromo-2-(3-methylphenyl)propyl]-2,4-dichlorobenzene
CID 79423428
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
1-methyl-4-[2-(4-propan-2-ylphenyl)butyl]benzene
CID 91475154
1-[3-bromo-2-(3-bromophenyl)propyl]-3,5-dimethylbenzene
CID 79430352
1-bromo-2-[1-bromo-3-(4-propan-2-ylphenyl)propan-2-yl]benzene
CID 79454413
(1R)-1-(3-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 81363211
cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 158230209
3-(4-iodophenyl)-2-(3-methylphenyl)propan-1-amine
CID 79417014

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene (CID 79423568) is 1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene is Cc1cccc(C(CBr)Cc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene?
The InChIKey is ZKVNPVWNHAJSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Br/c1-14(2)17-9-7-16(8-10-17)12-19(13-20)18-6-4-5-15(3)11-18/h4-11,14,19H,12-13H2,1-3H3.
What are the key properties of 1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene?
1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene has a molecular weight of 331.30 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene is sourced from PubChem (CID 79423568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).