1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene

C16H23Cl — CID 103165604

IUPAC1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene
SMILESCCC(C)c1ccc(C(Cl)CC2CCC2)cc1
InChIInChI=1S/C16H23Cl/c1-3-12(2)14-7-9-15(10-8-14)16(17)11-13-5-4-6-13/h7-10,12-13,16H,3-6,11H2,1-2H3
InChIKeyPLXLHAAQYGHJGR-UHFFFAOYSA-N
MW250.81 g/mol
LogP5.67
Rot. Bonds5

About 1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene

1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene (PubChem CID 103165604) has the molecular formula C16H23Cl and a molecular weight of 250.81 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene
PubChem CID103165604
Molecular FormulaC16H23Cl
Molecular Weight250.81 g/mol
Exact Mass250.15
IUPAC Name1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene
SMILESCCC(C)c1ccc(C(Cl)CC2CCC2)cc1
InChIInChI=1S/C16H23Cl/c1-3-12(2)14-7-9-15(10-8-14)16(17)11-13-5-4-6-13/h7-10,12-13,16H,3-6,11H2,1-2H3
InChIKeyPLXLHAAQYGHJGR-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.81
LogP ≤ 55.67
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-(1-chloro-2-cyclohexylethyl)-4-propan-2-ylbenzene
CID 63435035
1-bromo-4-(1-chloro-2-cyclobutylethyl)benzene
CID 103165570
1-(4-butan-2-ylphenyl)-2-cyclobutyl-N-ethylethanamine
CID 103162893
[(4-butan-2-ylphenyl)-chloromethyl]cyclooctane
CID 65023335
[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane
CID 114458629
(1-chloro-2-cyclopentylethyl)benzene
CID 63428897
1-butan-2-yl-4-(3-ethylcyclohexyl)oxybenzene
CID 107669082
2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene
CID 104661944
2-(4-butan-2-ylphenyl)-2-cyclopentylacetic acid
CID 82484792
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene
CID 63430333
3-(4-butan-2-ylphenyl)-3-cyclopentylpropan-1-amine
CID 112516776

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene?
The IUPAC name of 1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene (CID 103165604) is 1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene.
What is the SMILES notation for 1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene?
The canonical SMILES for 1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene is CCC(C)c1ccc(C(Cl)CC2CCC2)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene?
The InChIKey is PLXLHAAQYGHJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl/c1-3-12(2)14-7-9-15(10-8-14)16(17)11-13-5-4-6-13/h7-10,12-13,16H,3-6,11H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene?
1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene has a molecular weight of 250.81 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene is sourced from PubChem (CID 103165604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).