1-butan-2-yl-4-(2-chloroethyl)benzene

C12H17Cl — CID 82255556

IUPAC1-butan-2-yl-4-(2-chloroethyl)benzene
SMILESCCC(C)c1ccc(CCCl)cc1
InChIInChI=1S/C12H17Cl/c1-3-10(2)12-6-4-11(5-7-12)8-9-13/h4-7,10H,3,8-9H2,1-2H3
InChIKeyJHUVLCDFTGONTE-UHFFFAOYSA-N
MW196.72 g/mol
LogP3.98
Rot. Bonds4

About 1-butan-2-yl-4-(2-chloroethyl)benzene

1-butan-2-yl-4-(2-chloroethyl)benzene (PubChem CID 82255556) has the molecular formula C12H17Cl and a molecular weight of 196.72 g/mol. Its IUPAC name is 1-butan-2-yl-4-(2-chloroethyl)benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-(2-chloroethyl)benzene
PubChem CID82255556
Molecular FormulaC12H17Cl
Molecular Weight196.72 g/mol
Exact Mass196.10
IUPAC Name1-butan-2-yl-4-(2-chloroethyl)benzene
SMILESCCC(C)c1ccc(CCCl)cc1
InChIInChI=1S/C12H17Cl/c1-3-10(2)12-6-4-11(5-7-12)8-9-13/h4-7,10H,3,8-9H2,1-2H3
InChIKeyJHUVLCDFTGONTE-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.72
LogP ≤ 53.98
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

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N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine
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1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
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1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene
CID 63430333
4-(4-butan-2-ylphenyl)butyl-trimethylazanium
CID 121423161
N-[2-(4-butan-2-ylphenyl)ethyl]-2-methylpropan-1-amine
CID 82262124
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+)
CID 58665646
N-(4-butan-2-ylphenyl)-4-ethyl-N-(4-propylphenyl)aniline
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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(2-chloroethyl)benzene?
The IUPAC name of 1-butan-2-yl-4-(2-chloroethyl)benzene (CID 82255556) is 1-butan-2-yl-4-(2-chloroethyl)benzene.
What is the SMILES notation for 1-butan-2-yl-4-(2-chloroethyl)benzene?
The canonical SMILES for 1-butan-2-yl-4-(2-chloroethyl)benzene is CCC(C)c1ccc(CCCl)cc1.
What is the InChIKey of 1-butan-2-yl-4-(2-chloroethyl)benzene?
The InChIKey is JHUVLCDFTGONTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl/c1-3-10(2)12-6-4-11(5-7-12)8-9-13/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-(2-chloroethyl)benzene?
1-butan-2-yl-4-(2-chloroethyl)benzene has a molecular weight of 196.72 g/mol, XLogP of 3.98, 4 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-(2-chloroethyl)benzene is sourced from PubChem (CID 82255556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).