4-chlorobutan-2-ylbenzene

C10H13Cl — CID 570466

IUPAC4-chlorobutan-2-ylbenzene
SMILESCC(CCCl)c1ccccc1
InChIInChI=1S/C10H13Cl/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyUANCUAZOWOJXPU-UHFFFAOYSA-N
MW168.67 g/mol
LogP3.42
Rot. Bonds3

About 4-chlorobutan-2-ylbenzene

4-chlorobutan-2-ylbenzene (PubChem CID 570466) has the molecular formula C10H13Cl and a molecular weight of 168.67 g/mol. Its IUPAC name is 4-chlorobutan-2-ylbenzene.

Molecular Properties

Compound Name4-chlorobutan-2-ylbenzene
PubChem CID570466
Molecular FormulaC10H13Cl
Molecular Weight168.67 g/mol
Exact Mass168.07
IUPAC Name4-chlorobutan-2-ylbenzene
SMILESCC(CCCl)c1ccccc1
InChIInChI=1S/C10H13Cl/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyUANCUAZOWOJXPU-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.67
LogP ≤ 53.42
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

5-chloropentan-2-ylbenzene
CID 524354
pentan-2-ylbenzene
CID 17627
trichloro(3-phenylbutyl)silane
CID 12887571
(2S)-2-(cyclodecapentaenyl)-N-methylpropan-1-amine
CID 166722722
1-chloro-4-[(3S)-3-phenylbutyl]benzene
CID 174392124
[(2R)-5-phenylpentan-2-yl]benzene
CID 143889057
(1S)-3-chloro-N,N-dimethyl-1-phenylpropan-1-amine
CID 141341786
4,7-diphenyloctan-2-ylbenzene
CID 21184937
3-phenyl-N-(3-phenylbutyl)-N-propan-2-ylbutan-1-amine
CID 15365768
N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride
CID 138396559
1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene
CID 112717748
4-chloro-N-(3-phenylbutyl)butanamide
CID 63308144

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutan-2-ylbenzene?
The IUPAC name of 4-chlorobutan-2-ylbenzene (CID 570466) is 4-chlorobutan-2-ylbenzene.
What is the SMILES notation for 4-chlorobutan-2-ylbenzene?
The canonical SMILES for 4-chlorobutan-2-ylbenzene is CC(CCCl)c1ccccc1.
What is the InChIKey of 4-chlorobutan-2-ylbenzene?
The InChIKey is UANCUAZOWOJXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 4-chlorobutan-2-ylbenzene?
4-chlorobutan-2-ylbenzene has a molecular weight of 168.67 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutan-2-ylbenzene is sourced from PubChem (CID 570466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).