1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene

C16H17Br — CID 79418449

IUPAC1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene
SMILESCc1ccccc1C(CBr)Cc1ccccc1
InChIInChI=1S/C16H17Br/c1-13-7-5-6-10-16(13)15(12-17)11-14-8-3-2-4-9-14/h2-10,15H,11-12H2,1H3
InChIKeyCYSCJUAPCKKUJH-UHFFFAOYSA-N
MW289.22 g/mol
LogP4.72
Rot. Bonds4

About 1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene

1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene (PubChem CID 79418449) has the molecular formula C16H17Br and a molecular weight of 289.22 g/mol. Its IUPAC name is 1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene
PubChem CID79418449
Molecular FormulaC16H17Br
Molecular Weight289.22 g/mol
Exact Mass288.05
IUPAC Name1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene
SMILESCc1ccccc1C(CBr)Cc1ccccc1
InChIInChI=1S/C16H17Br/c1-13-7-5-6-10-16(13)15(12-17)11-14-8-3-2-4-9-14/h2-10,15H,11-12H2,1H3
InChIKeyCYSCJUAPCKKUJH-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 54.72
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-(2-methylphenyl)propyl]-3,5-dimethylbenzene
CID 79418694
1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene
CID 102940983
1-(1-bromo-2-phenylethyl)-2-methylbenzene
CID 63529712
1-methyl-2-(1-phenylpropan-2-yl)benzene
CID 22356709
1-(1-bromo-5-methylhexan-2-yl)-2-methylbenzene
CID 79418529
4-[3-bromo-2-(2-methylphenyl)propyl]-2-methyl-1,3-thiazole
CID 79418691
4-[3-bromo-2-(2-methylphenyl)propyl]-1-methyltriazole
CID 107058173
N-methyl-1-(2-methylphenyl)-2-phenylethanamine
CID 60819180
1-(1-bromooctan-2-yl)-2-methylbenzene
CID 79419011
4-bromo-2-[3-bromo-2-(2-methylphenyl)propyl]-1-methoxybenzene
CID 79419172
1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene
CID 79418534
5-[3-bromo-2-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
CID 79418198

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene?
The IUPAC name of 1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene (CID 79418449) is 1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene.
What is the SMILES notation for 1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene?
The canonical SMILES for 1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene is Cc1ccccc1C(CBr)Cc1ccccc1.
What is the InChIKey of 1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene?
The InChIKey is CYSCJUAPCKKUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br/c1-13-7-5-6-10-16(13)15(12-17)11-14-8-3-2-4-9-14/h2-10,15H,11-12H2,1H3.
What are the key properties of 1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene?
1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene has a molecular weight of 289.22 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene is sourced from PubChem (CID 79418449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).