1-(chloromethyl)-4-pentan-2-ylbenzene

C12H17Cl — CID 19353579

IUPAC1-(chloromethyl)-4-pentan-2-ylbenzene
SMILESCCCC(C)c1ccc(CCl)cc1
InChIInChI=1S/C12H17Cl/c1-3-4-10(2)12-7-5-11(9-13)6-8-12/h5-8,10H,3-4,9H2,1-2H3
InChIKeyLWDITAHLOWVAAS-UHFFFAOYSA-N
MW196.72 g/mol
LogP4.33
Rot. Bonds4

About 1-(chloromethyl)-4-pentan-2-ylbenzene

1-(chloromethyl)-4-pentan-2-ylbenzene (PubChem CID 19353579) has the molecular formula C12H17Cl and a molecular weight of 196.72 g/mol. Its IUPAC name is 1-(chloromethyl)-4-pentan-2-ylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-pentan-2-ylbenzene
PubChem CID19353579
Molecular FormulaC12H17Cl
Molecular Weight196.72 g/mol
Exact Mass196.10
IUPAC Name1-(chloromethyl)-4-pentan-2-ylbenzene
SMILESCCCC(C)c1ccc(CCl)cc1
InChIInChI=1S/C12H17Cl/c1-3-4-10(2)12-7-5-11(9-13)6-8-12/h5-8,10H,3-4,9H2,1-2H3
InChIKeyLWDITAHLOWVAAS-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
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-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine
CID 59871720
1-(chloromethyl)-4-(1-phenylbutyl)benzene
CID 22408251
pentan-2-ylbenzene
CID 17627
1-[4-(chloromethyl)phenyl]ethanol
CID 12600511
1-(methoxymethoxymethyl)-4-pentan-2-ylbenzene
CID 131994370
N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine
CID 107887675
4-[(2S)-pentan-2-yl]pyridine
CID 166675231
1-iodo-4-(4-pentan-2-ylphenyl)iodanuidylbenzene
CID 176659837
1-[4-(chloromethyl)phenyl]propan-1-ol
CID 18423117
ethane;1-ethenyl-4-pentan-2-ylbenzene
CID 178004325
4-pentan-2-ylbenzenesulfinate
CID 144614956
4-pentan-2-ylbenzenesulfonamide
CID 134449965

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-pentan-2-ylbenzene?
The IUPAC name of 1-(chloromethyl)-4-pentan-2-ylbenzene (CID 19353579) is 1-(chloromethyl)-4-pentan-2-ylbenzene.
What is the SMILES notation for 1-(chloromethyl)-4-pentan-2-ylbenzene?
The canonical SMILES for 1-(chloromethyl)-4-pentan-2-ylbenzene is CCCC(C)c1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-pentan-2-ylbenzene?
The InChIKey is LWDITAHLOWVAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl/c1-3-4-10(2)12-7-5-11(9-13)6-8-12/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 1-(chloromethyl)-4-pentan-2-ylbenzene?
1-(chloromethyl)-4-pentan-2-ylbenzene has a molecular weight of 196.72 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-pentan-2-ylbenzene is sourced from PubChem (CID 19353579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).