1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene

C14H19Cl — CID 114605798

IUPAC1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene
SMILESCC(Cl)C(C)c1ccccc1C1CCC1
InChIInChI=1S/C14H19Cl/c1-10(11(2)15)13-8-3-4-9-14(13)12-6-5-7-12/h3-4,8-12H,5-7H2,1-2H3
InChIKeyBZCBHBTXUSFPFU-UHFFFAOYSA-N
MW222.76 g/mol
LogP4.68
Rot. Bonds3

About 1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene

1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene (PubChem CID 114605798) has the molecular formula C14H19Cl and a molecular weight of 222.76 g/mol. Its IUPAC name is 1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene.

Molecular Properties

Compound Name1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene
PubChem CID114605798
Molecular FormulaC14H19Cl
Molecular Weight222.76 g/mol
Exact Mass222.12
IUPAC Name1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene
SMILESCC(Cl)C(C)c1ccccc1C1CCC1
InChIInChI=1S/C14H19Cl/c1-10(11(2)15)13-8-3-4-9-14(13)12-6-5-7-12/h3-4,8-12H,5-7H2,1-2H3
InChIKeyBZCBHBTXUSFPFU-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.76
LogP ≤ 54.68
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-cyclobutylphenyl)ethylhydrazine
CID 105201232
1-(2-cyclobutylphenyl)-2-phenylpropan-1-ol
CID 114601326
(2-cyclobutylphenyl)-(1-methylcyclopropyl)methanamine
CID 114604111
(2-cyclobutylphenyl)-(4-propan-2-ylcyclohexyl)methanamine
CID 114603457
azane;1-cyclopropyl-2-(dichloromethyl)benzene
CID 175153933
methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate
CID 114605730
(1R)-1-[2-(2-cyclobutylphenyl)phenyl]ethanol
CID 71129039
(2-cyclobutylphenyl)-(4-propan-2-ylphenyl)methanamine
CID 114602556
(2-cyclobutylphenyl)-cyclopropylmethanamine
CID 114602603
2-chloro-2-(2-cyclopropylphenyl)-N-propan-2-ylacetamide
CID 79978332
1-(2-cyclobutylphenyl)-1-cyclopropyl-N-methylmethanamine
CID 114602722
1-(2-cyclobutylphenyl)-2-methoxy-N-methylpropan-1-amine
CID 114603918

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene?
The IUPAC name of 1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene (CID 114605798) is 1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene.
What is the SMILES notation for 1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene?
The canonical SMILES for 1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene is CC(Cl)C(C)c1ccccc1C1CCC1.
What is the InChIKey of 1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene?
The InChIKey is BZCBHBTXUSFPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl/c1-10(11(2)15)13-8-3-4-9-14(13)12-6-5-7-12/h3-4,8-12H,5-7H2,1-2H3.
What are the key properties of 1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene?
1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene has a molecular weight of 222.76 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobutan-2-yl)-2-cyclobutylbenzene is sourced from PubChem (CID 114605798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).