1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene

C13H17Br — CID 104819634

IUPAC1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene
SMILESCc1cccc(CC(CBr)C2CC2)c1
InChIInChI=1S/C13H17Br/c1-10-3-2-4-11(7-10)8-13(9-14)12-5-6-12/h2-4,7,12-13H,5-6,8-9H2,1H3
InChIKeyOAXXEJMFOKNWTD-UHFFFAOYSA-N
MW253.18 g/mol
LogP3.96
Rot. Bonds4

About 1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene

1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene (PubChem CID 104819634) has the molecular formula C13H17Br and a molecular weight of 253.18 g/mol. Its IUPAC name is 1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene
PubChem CID104819634
Molecular FormulaC13H17Br
Molecular Weight253.18 g/mol
Exact Mass252.05
IUPAC Name1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene
SMILESCc1cccc(CC(CBr)C2CC2)c1
InChIInChI=1S/C13H17Br/c1-10-3-2-4-11(7-10)8-13(9-14)12-5-6-12/h2-4,7,12-13H,5-6,8-9H2,1H3
InChIKeyOAXXEJMFOKNWTD-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 53.96
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-cyclopropylpropyl)-4-methylbenzene
CID 104819629
N-[2-cyclopropyl-3-(3-methylphenyl)propyl]-2-methylpropan-1-amine
CID 104819290
1-(2-chloro-2-cyclopropylethyl)-3-methylbenzene
CID 63017026
1-cyclopropyl-2-(3-methylphenyl)ethanamine
CID 54594185
N-[2-cycloheptyl-3-(3-methylphenyl)propyl]cyclopropanamine
CID 82933526
2-(3-methylphenyl)-1-(4-propan-2-ylcyclohexyl)ethanol
CID 65424884
1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene
CID 63530422
1-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66042111
1-cyclohexyl-2-(3-methylphenyl)ethanol
CID 60798994
1-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)ethanamine
CID 63527430
2-(3-methylphenyl)-1-(oxan-4-yl)ethanamine
CID 62905159
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene?
The IUPAC name of 1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene (CID 104819634) is 1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene.
What is the SMILES notation for 1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene?
The canonical SMILES for 1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene is Cc1cccc(CC(CBr)C2CC2)c1.
What is the InChIKey of 1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene?
The InChIKey is OAXXEJMFOKNWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br/c1-10-3-2-4-11(7-10)8-13(9-14)12-5-6-12/h2-4,7,12-13H,5-6,8-9H2,1H3.
What are the key properties of 1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene?
1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene has a molecular weight of 253.18 g/mol, XLogP of 3.96, 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-cyclopropylpropyl)-3-methylbenzene is sourced from PubChem (CID 104819634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).