1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene

C17H25Cl — CID 113390416

IUPAC1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(CCC(Cl)C2CCCC2)cc1
InChIInChI=1S/C17H25Cl/c1-13(2)15-10-7-14(8-11-15)9-12-17(18)16-5-3-4-6-16/h7-8,10-11,13,16-17H,3-6,9,12H2,1-2H3
InChIKeyWQHRQJKORMUADP-UHFFFAOYSA-N
MW264.84 g/mol
LogP5.54
Rot. Bonds5

About 1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene

1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene (PubChem CID 113390416) has the molecular formula C17H25Cl and a molecular weight of 264.84 g/mol. Its IUPAC name is 1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene
PubChem CID113390416
Molecular FormulaC17H25Cl
Molecular Weight264.84 g/mol
Exact Mass264.16
IUPAC Name1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(CCC(Cl)C2CCCC2)cc1
InChIInChI=1S/C17H25Cl/c1-13(2)15-10-7-14(8-11-15)9-12-17(18)16-5-3-4-6-16/h7-8,10-11,13,16-17H,3-6,9,12H2,1-2H3
InChIKeyWQHRQJKORMUADP-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.84
LogP ≤ 55.54
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-chloro-4-(3-chloro-3-cyclopentylpropyl)-2-fluorobenzene
CID 107897043
1-cyclohexyl-2-(4-propan-2-ylphenyl)ethanol
CID 63410841
1-[chloro(cyclohexyl)methyl]-4-propylbenzene
CID 63432346
1-(1-chloro-2-cyclohexylethyl)-4-propan-2-ylbenzene
CID 63435035
1-cyclohexyl-N-methyl-2-(4-propan-2-ylphenyl)ethanamine
CID 63413394
(1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 81390306
(1R)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 81388470
(2R)-4-(4-propan-2-ylphenyl)butan-2-amine
CID 40999647
N-cyclopentyl-3-(4-propan-2-ylphenyl)propanamide
CID 19221387
2-[4-(1-cyclopentylethyl)phenyl]ethanamine
CID 115030340
1-(3-methylbutyl)-4-(4-propan-2-ylphenyl)benzene
CID 164757723
2-cyclopentyl-2-(4-propan-2-ylphenyl)ethanamine
CID 79022519

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene (CID 113390416) is 1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene is CC(C)c1ccc(CCC(Cl)C2CCCC2)cc1.
What is the InChIKey of 1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene?
The InChIKey is WQHRQJKORMUADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl/c1-13(2)15-10-7-14(8-11-15)9-12-17(18)16-5-3-4-6-16/h7-8,10-11,13,16-17H,3-6,9,12H2,1-2H3.
What are the key properties of 1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene?
1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene has a molecular weight of 264.84 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-3-cyclopentylpropyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 113390416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).