1-(3-bromo-2-cyclopropylpropyl)-4-methylbenzene

C13H17Br — CID 104819629

IUPAC1-(3-bromo-2-cyclopropylpropyl)-4-methylbenzene
SMILESCc1ccc(CC(CBr)C2CC2)cc1
InChIInChI=1S/C13H17Br/c1-10-2-4-11(5-3-10)8-13(9-14)12-6-7-12/h2-5,12-13H,6-9H2,1H3
InChIKeyCUDCCWOHBSSUSD-UHFFFAOYSA-N
MW253.18 g/mol
LogP3.96
Rot. Bonds4

About 1-(3-bromo-2-cyclopropylpropyl)-4-methylbenzene

1-(3-bromo-2-cyclopropylpropyl)-4-methylbenzene (PubChem CID 104819629) has the molecular formula C13H17Br and a molecular weight of 253.18 g/mol. Its IUPAC name is 1-(3-bromo-2-cyclopropylpropyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-cyclopropylpropyl)-4-methylbenzene
PubChem CID104819629
Molecular FormulaC13H17Br
Molecular Weight253.18 g/mol
Exact Mass252.05
IUPAC Name1-(3-bromo-2-cyclopropylpropyl)-4-methylbenzene
SMILESCc1ccc(CC(CBr)C2CC2)cc1
InChIInChI=1S/C13H17Br/c1-10-2-4-11(5-3-10)8-13(9-14)12-6-7-12/h2-5,12-13H,6-9H2,1H3
InChIKeyCUDCCWOHBSSUSD-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-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane
CID 82946366
1-bromo-4-(3-bromo-2-cyclopropylpropyl)benzene
CID 104819632
1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene
CID 104819634
3-cyclopropyl-4-(4-methylphenyl)butanoic acid
CID 82079304
(1R)-1-cyclopropyl-2-(4-methylphenyl)ethanol
CID 39236667
1-cyclopropyl-2-(4-methylphenyl)ethanamine
CID 60818816
N-[2-cyclohexyl-3-(4-methylphenyl)propyl]cyclopropanamine
CID 82934027
4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane
CID 66041474
2-(4-methylphenyl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65423604
1-cyclopropyl-1-methoxy-3-(4-methylphenyl)propan-2-ol
CID 116712560
2-(4-methylphenyl)-1-(thiolan-3-yl)ethanol
CID 105077394
1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene
CID 103166498

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-cyclopropylpropyl)-4-methylbenzene?
The IUPAC name of 1-(3-bromo-2-cyclopropylpropyl)-4-methylbenzene (CID 104819629) is 1-(3-bromo-2-cyclopropylpropyl)-4-methylbenzene.
What is the SMILES notation for 1-(3-bromo-2-cyclopropylpropyl)-4-methylbenzene?
The canonical SMILES for 1-(3-bromo-2-cyclopropylpropyl)-4-methylbenzene is Cc1ccc(CC(CBr)C2CC2)cc1.
What is the InChIKey of 1-(3-bromo-2-cyclopropylpropyl)-4-methylbenzene?
The InChIKey is CUDCCWOHBSSUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br/c1-10-2-4-11(5-3-10)8-13(9-14)12-6-7-12/h2-5,12-13H,6-9H2,1H3.
What are the key properties of 1-(3-bromo-2-cyclopropylpropyl)-4-methylbenzene?
1-(3-bromo-2-cyclopropylpropyl)-4-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)-4-methylbenzene is sourced from PubChem (CID 104819629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).