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

C12H17Br — CID 79019345

IUPAC1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene
SMILESCc1cccc(C(CBr)C(C)C)c1
InChIInChI=1S/C12H17Br/c1-9(2)12(8-13)11-6-4-5-10(3)7-11/h4-7,9,12H,8H2,1-3H3
InChIKeyCZPXFOPWJMMCEU-UHFFFAOYSA-N
MW241.17 g/mol
LogP4.13
Rot. Bonds3

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

1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene (PubChem CID 79019345) has the molecular formula C12H17Br and a molecular weight of 241.17 g/mol. Its IUPAC name is 1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene.

Molecular Properties

Compound Name1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene
PubChem CID79019345
Molecular FormulaC12H17Br
Molecular Weight241.17 g/mol
Exact Mass240.05
IUPAC Name1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene
SMILESCc1cccc(C(CBr)C(C)C)c1
InChIInChI=1S/C12H17Br/c1-9(2)12(8-13)11-6-4-5-10(3)7-11/h4-7,9,12H,8H2,1-3H3
InChIKeyCZPXFOPWJMMCEU-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 54.13
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-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene
CID 116500337
1-[(3S)-1-methoxy-4-methylpentan-3-yl]-3-methylbenzene
CID 155032957
4-methyl-3-(3-methylphenyl)pentanenitrile
CID 83684447
N-ethyl-3-methyl-2-(3-methylphenyl)butan-1-amine
CID 66244260
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
3-(3-methylphenyl)pentan-2-ol
CID 130543430
1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene
CID 177243602
[(1S)-1-(3-methylphenyl)ethyl]azanium chloride
CID 155931226
4-amino-3-(3-methylphenyl)butan-2-ol
CID 65187843
1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one
CID 151406599
(1R)-2-methyl-1-(3-methylphenyl)propan-1-amine
CID 45072365

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene?
The IUPAC name of 1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene (CID 79019345) is 1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene.
What is the SMILES notation for 1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene?
The canonical SMILES for 1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene is Cc1cccc(C(CBr)C(C)C)c1.
What is the InChIKey of 1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene?
The InChIKey is CZPXFOPWJMMCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br/c1-9(2)12(8-13)11-6-4-5-10(3)7-11/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene?
1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene has a molecular weight of 241.17 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene is sourced from PubChem (CID 79019345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).