4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene

C20H23Cl — CID 115482907

IUPAC4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene
SMILESCCc1ccc(C(Cl)C2CC2c2ccccc2)cc1CC
InChIInChI=1S/C20H23Cl/c1-3-14-10-11-17(12-15(14)4-2)20(21)19-13-18(19)16-8-6-5-7-9-16/h5-12,18-20H,3-4,13H2,1-2H3
InChIKeyFQEKQYOWOMHVRD-UHFFFAOYSA-N
MW298.86 g/mol
LogP5.89
Rot. Bonds5

About 4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene

4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene (PubChem CID 115482907) has the molecular formula C20H23Cl and a molecular weight of 298.86 g/mol. Its IUPAC name is 4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene.

Molecular Properties

Compound Name4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene
PubChem CID115482907
Molecular FormulaC20H23Cl
Molecular Weight298.86 g/mol
Exact Mass298.15
IUPAC Name4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene
SMILESCCc1ccc(C(Cl)C2CC2c2ccccc2)cc1CC
InChIInChI=1S/C20H23Cl/c1-3-14-10-11-17(12-15(14)4-2)20(21)19-13-18(19)16-8-6-5-7-9-16/h5-12,18-20H,3-4,13H2,1-2H3
InChIKeyFQEKQYOWOMHVRD-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.86
LogP ≤ 55.89
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-(2-phenylcyclopropyl)propan-1-amine
CID 116517334
[(1S,2R)-2-butan-2-ylcyclopropyl]benzene
CID 100977404
[2-(4-chloropentan-2-yl)cyclopropyl]benzene
CID 116518369
4-[chloro-(2,2-dimethylcyclopentyl)methyl]-1,2-diethylbenzene
CID 107182565
4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene
CID 83148211
N-[(3-chloro-4-fluorophenyl)-(2-phenylcyclopropyl)methyl]ethanamine
CID 116517490
1-(3-ethylphenyl)-N-methyl-1-(2-phenylcyclopropyl)methanamine
CID 105018905
N-[(3-chlorophenyl)-(2-phenylcyclopropyl)methyl]ethanamine
CID 116517342
5-[chloro-(3,4-diethylphenyl)methyl]-2,3-dihydro-1H-indene
CID 115482816
1-[(1R,2S)-2-phenylcyclopropyl]ethanamine
CID 57373127
2-[(1S,2S)-2-phenylcyclopropyl]propan-1-ol
CID 130128748
N-ethyl-2-phenyl-2-(2-phenylcyclopropyl)ethanamine
CID 116518116

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene?
The IUPAC name of 4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene (CID 115482907) is 4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene.
What is the SMILES notation for 4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene?
The canonical SMILES for 4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene is CCc1ccc(C(Cl)C2CC2c2ccccc2)cc1CC.
What is the InChIKey of 4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene?
The InChIKey is FQEKQYOWOMHVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl/c1-3-14-10-11-17(12-15(14)4-2)20(21)19-13-18(19)16-8-6-5-7-9-16/h5-12,18-20H,3-4,13H2,1-2H3.
What are the key properties of 4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene?
4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene has a molecular weight of 298.86 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(2-phenylcyclopropyl)methyl]-1,2-diethylbenzene is sourced from PubChem (CID 115482907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).