2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene

C16H22BrClO — CID 104661944

IUPAC2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene
SMILESCCCOc1ccc(C(Cl)CC2CCCC2)cc1Br
InChIInChI=1S/C16H22BrClO/c1-2-9-19-16-8-7-13(11-14(16)17)15(18)10-12-5-3-4-6-12/h7-8,11-12,15H,2-6,9-10H2,1H3
InChIKeyJHSDNWWQHIYSKW-UHFFFAOYSA-N
MW345.71 g/mol
LogP6.10
Rot. Bonds6

About 2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene

2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene (PubChem CID 104661944) has the molecular formula C16H22BrClO and a molecular weight of 345.71 g/mol. Its IUPAC name is 2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene.

Molecular Properties

Compound Name2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene
PubChem CID104661944
Molecular FormulaC16H22BrClO
Molecular Weight345.71 g/mol
Exact Mass344.05
IUPAC Name2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene
SMILESCCCOc1ccc(C(Cl)CC2CCCC2)cc1Br
InChIInChI=1S/C16H22BrClO/c1-2-9-19-16-8-7-13(11-14(16)17)15(18)10-12-5-3-4-6-12/h7-8,11-12,15H,2-6,9-10H2,1H3
InChIKeyJHSDNWWQHIYSKW-UHFFFAOYSA-N
XLogP6.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.71
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 104661909
1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine
CID 104657835
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine
CID 104658095
N-[(3-bromo-4-propoxyphenyl)-cyclohexylmethyl]ethanamine
CID 104658059
2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane
CID 113438441
2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-fluorobenzene
CID 79742311
2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene
CID 104661921
N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 104658099
2-bromo-4-(1-bromo-2-cyclobutylethyl)-1-(2-methoxyethoxy)benzene
CID 103166047
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-cyclopentyl-N-methylethanamine
CID 104658264
1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
CID 104661898

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene?
The IUPAC name of 2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene (CID 104661944) is 2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene.
What is the SMILES notation for 2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene?
The canonical SMILES for 2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene is CCCOc1ccc(C(Cl)CC2CCCC2)cc1Br.
What is the InChIKey of 2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene?
The InChIKey is JHSDNWWQHIYSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClO/c1-2-9-19-16-8-7-13(11-14(16)17)15(18)10-12-5-3-4-6-12/h7-8,11-12,15H,2-6,9-10H2,1H3.
What are the key properties of 2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene?
2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene has a molecular weight of 345.71 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene is sourced from PubChem (CID 104661944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).