[1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane

C17H25Br — CID 82946366

IUPAC[1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane
SMILESCc1ccc(CC(CBr)C2CCCCCC2)cc1
InChIInChI=1S/C17H25Br/c1-14-8-10-15(11-9-14)12-17(13-18)16-6-4-2-3-5-7-16/h8-11,16-17H,2-7,12-13H2,1H3
InChIKeyPEDVBKAJZJRHNO-UHFFFAOYSA-N
MW309.29 g/mol
LogP5.52
Rot. Bonds4

About [1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane

[1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane (PubChem CID 82946366) has the molecular formula C17H25Br and a molecular weight of 309.29 g/mol. Its IUPAC name is [1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane.

Molecular Properties

Compound Name[1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane
PubChem CID82946366
Molecular FormulaC17H25Br
Molecular Weight309.29 g/mol
Exact Mass308.11
IUPAC Name[1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane
SMILESCc1ccc(CC(CBr)C2CCCCCC2)cc1
InChIInChI=1S/C17H25Br/c1-14-8-10-15(11-9-14)12-17(13-18)16-6-4-2-3-5-7-16/h8-11,16-17H,2-7,12-13H2,1H3
InChIKeyPEDVBKAJZJRHNO-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.29
LogP ≤ 55.52
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-cyclohexyl-3-(4-methylphenyl)propyl]cyclopropanamine
CID 82934027
1-bromo-4-(3-bromo-2-cyclopropylpropyl)benzene
CID 104819632
1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene
CID 104819634
1-cycloheptyl-N-ethyl-2-(4-methylphenyl)ethanamine
CID 63528977
[1-cyclopentyl-2-(4-methylphenyl)ethyl]hydrazine
CID 105204429
N-[1-cyclooctyl-2-(4-methylphenyl)ethyl]propan-1-amine
CID 65018486
3-cyclopropyl-4-(4-methylphenyl)butanoic acid
CID 82079304
1-cycloheptyl-N-methyl-3-(4-methylphenyl)propan-2-amine
CID 114458140
3-(4-bromophenyl)-2-cyclopentyl-N-propan-2-ylpropan-1-amine
CID 82933194
1-bromo-3-(3-bromo-2-cyclopentylpropyl)-5-fluorobenzene
CID 112570523
4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane
CID 66041474

Frequently Asked Questions

What is the IUPAC name of [1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane?
The IUPAC name of [1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane (CID 82946366) is [1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane.
What is the SMILES notation for [1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane?
The canonical SMILES for [1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane is Cc1ccc(CC(CBr)C2CCCCCC2)cc1.
What is the InChIKey of [1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane?
The InChIKey is PEDVBKAJZJRHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br/c1-14-8-10-15(11-9-14)12-17(13-18)16-6-4-2-3-5-7-16/h8-11,16-17H,2-7,12-13H2,1H3.
What are the key properties of [1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane?
[1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane has a molecular weight of 309.29 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane is sourced from PubChem (CID 82946366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).